State of the art, gaps, and prospects in fusion materials theory and modelling

Reali, Luca; Gilbert, Mark R.; Cereceda, David; Pitike, Krishna Chaitanya; Dudarev, Sergei L.; Edmondson, Philip; Kajita, Shin; Kwon, Jae-Min; Lee, Byeongchan; Marian, Jaime; Mason, Daniel R.; Murphy, Samuel T.; Nguyen-Manh, Duc; Oda, Takuji; Olsson, Pär; Setyawan, Wahyu; Von Tiedemann, Sophia O.; Wang, Chenxu; Wang, Yugang; Warwick, Andrew R.; Wróbel, Jan S.; Zhou, Hong-Bo; Zinkle, Steven J.

doi:10.1016/j.jnucmat.2026.156512

Title: State of the art, gaps, and prospects in fusion materials theory and modelling

Journal Article · Fri Feb 20 00:00:00 UTC 2026 · Journal of Nuclear Materials

DOI: https://doi.org/10.1016/j.jnucmat.2026.156512 · OSTI ID:3362800

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UK Atomic Energy Authority (UKAEA), Culham (United Kingdom); Politecnico di Milano (Italy)
UK Atomic Energy Authority (UKAEA), Culham (United Kingdom); Univ. of Oxford (United Kingdom)
Villanova Univ., PA (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Univ. of Manchester (United Kingdom)
University of Tokyo (Japan)
Korea Inst. of Fusion Energy (Korea, Republic of)
Kyung Hee Univ., Seoul (Korea, Republic of)
Univ. of California, Los Angeles, CA (United States)
UK Atomic Energy Authority (UKAEA), Culham (United Kingdom)
Lancaster Univ., Bailrigg (United Kingdom)
Seoul National Univ. (Korea, Republic of)
KTH Royal Inst. of Technology, Stockholm (Sweden)
Univ. of Birmingham (United Kingdom)
Peking University, Beijing (China)
Warsaw Univ. of Technology (Poland)
Beihang Univ. (China)
Univ. of Tennessee, Knoxville, TN (United States)

Advancing the theory and simulation of materials for fusion applications remains a key component of global roadmaps aimed at delivering much-needed fusion power. Especially as the drive for commercial application increases, prototypes must be designed against radiation damage before the relevant experimental data can be collected and cost reductions that are possible by testing materials in silico become even more important. Here, we summarise the state of the art as it emerged during the 7^th Fusion Materials Theory & Modelling Workshop that took place in 2024, with the aim to highlight present gaps and future directions for the fusion materials modelling community. Of particular interest were the effects of transmutations, chemical complexity with the development of novel alloys and interatomic potentials, advancements in modelling high-dose microstructures, comparison with experimental data and multiscale models for structural assessment relying on high-performance computing and virtual reality.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Univ. of California, Los Angeles, CA (United States); Villanova Univ., PA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC05-76RL01830; SC0023072; SC0024401

OSTI ID:: 3362800

Report Number(s):: PNNL-SA-217827

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 625; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (317)

High Radiation Resistance in the Binary W‐Ta System Through Small V Additions: A New Paradigm for Nuclear Fusion Materials Tunes, Matheus A.; Parkison, Darren; Sun, Bochuan Advanced Science, Vol. 12, Issue 20 https://doi.org/10.1002/advs.202417659	journal	March 2025
The Concept of Production Bias and Its Possible Role in Defect Accumulation under Cascade Damage Conditions Woo, C. H.; Singh, B. N. physica status solidi (b), Vol. 159, Issue 2 https://doi.org/10.1002/pssb.2221590210	journal	June 1990
Precipitation hardening Ardell, A. J. Metallurgical Transactions A, Vol. 16, Issue 12 https://doi.org/10.1007/BF02670416	journal	December 1985
Interfaces under ion irradiation: growth and taming of nanostructures Heinig, K. H.; M�ller, T.; Schmidt, B. Applied Physics A: Materials Science & Processing, Vol. 77, Issue 1 https://doi.org/10.1007/s00339-002-2061-9	journal	June 2003
Electrical conductivity studies in the system Li2TiO3-Li1.33Ti1.67O4 Vītiņš, Ģ.; Ķizāne, G.; Lūsis, A. Journal of Solid State Electrochemistry, Vol. 6, Issue 5 https://doi.org/10.1007/s100080100239	journal	October 2001
Magnetic origin of nano-clustering and point defect interaction in Fe–Cr alloys: an ab-initio study Nguyen-Manh, D.; Lavrentiev, M. Yu.; Dudarev, S. L. Journal of Computer-Aided Materials Design, Vol. 14, Issue S1 https://doi.org/10.1007/s10820-007-9079-4	journal	December 2007
First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications Nguyen-Manh, D.; Lavrentiev, M. Yu.; Muzyk, M. Journal of Materials Science, Vol. 47, Issue 21 https://doi.org/10.1007/s10853-012-6657-y	journal	June 2012
The solubility and diffusivity of hydrogen in well-annealed and deformed iron Kiuchi, K.; McLellan, R. B. Acta Metallurgica, Vol. 31, Issue 7 https://doi.org/10.1016/0001-6160(83)90192-X	journal	July 1983
Additive strengthening mechanisms in dispersion hardened polycrystals Hansen, N.; Ralph, B. Acta Metallurgica, Vol. 34, Issue 10 https://doi.org/10.1016/0001-6160(86)90254-3	journal	October 1986
Fast neutron irradiation and flux pinning in single crystalline high temperature superconductors Sauerzopf, F. M.; Wiesinger, H. P.; Kritscha, W. Cryogenics, Vol. 33, Issue 1 https://doi.org/10.1016/0011-2275(93)90068-Y	journal	January 1993
Computer simulation studies of radiation induced amorphization Limoge, Y.; Rahman, A.; Hsieh, Horngming Journal of Non-Crystalline Solids, Vol. 99, Issue 1 https://doi.org/10.1016/0022-3093(88)90459-0	journal	January 1988
The stability of precipitates in an irradiation environment Nelson, R. S.; Hudson, J. A.; Mazey, D. J. Journal of Nuclear Materials, Vol. 44, Issue 3 https://doi.org/10.1016/0022-3115(72)90043-8	journal	September 1972
Irradiation creep models — an overview Matthews, J. R.; Finnis, M. W. Journal of Nuclear Materials, Vol. 159 https://doi.org/10.1016/0022-3115(88)90097-9	journal	October 1988
Theoretical basis for unified analysis of experimental data and design of swelling-resistant alloys Mansur, L. K.; Lee, E. H. Journal of Nuclear Materials, Vol. 179-181 https://doi.org/10.1016/0022-3115(91)90023-Z	journal	March 1991
Defect accumulation in pure fcc metals in the transient regime: a review Singh, B. N.; Zinkle, S. J. Journal of Nuclear Materials, Vol. 206, Issue 2-3 https://doi.org/10.1016/0022-3115(93)90125-I	journal	November 1993
A proposed method of calculating displacement dose rates Norgett, M. J.; Robinson, M. T.; Torrens, I. M. Nuclear Engineering and Design, Vol. 33, Issue 1 https://doi.org/10.1016/0029-5493(75)90035-7	journal	August 1975
Simultaneous bombardment with helium, hydrogen, and heavy ions to simulate microstructural damage from fission or fusion neutrons Farrell, K.; Lewis, M. B.; Packan, N. H. Scripta Metallurgica, Vol. 12, Issue 12 https://doi.org/10.1016/0036-9748(78)90087-X	journal	December 1978
Phase stability under irradiation Russell, K. C. Progress in Materials Science, Vol. 28, Issue 3-4 https://doi.org/10.1016/0079-6425(84)90001-X	journal	January 1984
Radiation Damage Theory Golubov, S. I.; Barashev, A. V.; Stoller, R. E. Comprehensive Nuclear Materials https://doi.org/10.1016/B978-0-08-056033-5.00029-X	book	February 2012
Effect of neutron irradiation on thermal diffusivity of tungsten–rhenium alloys Fujitsuka, M.; Tsuchiya, B.; Mutoh, I. Journal of Nuclear Materials, Vol. 283-287 https://doi.org/10.1016/S0022-3115(00)00170-7	journal	December 2000
Effect of helium production on swelling of F82H irradiated in HFIR Wakai, E.; Hashimoto, N.; Miwa, Y. Journal of Nuclear Materials, Vol. 283-287 https://doi.org/10.1016/S0022-3115(00)00268-3	journal	December 2000
Effect of triple ion beams in ferritic/martensitic steel on swelling behavior Wakai, E.; Sawai, T.; Furuya, K. Journal of Nuclear Materials, Vol. 307-311 https://doi.org/10.1016/S0022-3115(02)01076-0	journal	December 2002
Swelling behavior of F82H steel irradiated by triple/dual ion beams Wakai, E.; Kikuchi, K.; Yamamoto, S. Journal of Nuclear Materials, Vol. 318 https://doi.org/10.1016/S0022-3115(03)00122-3	journal	May 2003
Theoretical study of two possible occupation sites for tritium atoms in lithium titanate Padilla-Campos, Luis Journal of Molecular Structure: THEOCHEM, Vol. 580, Issue 1-3 https://doi.org/10.1016/S0166-1280(01)00600-5	journal	March 2002
A theoretical investigation of occupation sites for tritium atoms in lithium titanate Padilla-Campos, Luis Journal of Molecular Structure: THEOCHEM, Vol. 621, Issue 1-2 https://doi.org/10.1016/S0166-1280(02)00538-9	journal	February 2003
Equilibrium vacancies and thermophysical properties of metals Kraftmakher, Yaakov Physics Reports, Vol. 299, Issue 2-3 https://doi.org/10.1016/S0370-1573(97)00082-3	journal	June 1998
Oxygen-ion diffusion in YBa2Cu3O7−δ ceramics Yamaji, Akihiko; Maeno, Sayaka; Tomizawa, Mirei Physica C: Superconductivity, Vol. 335, Issue 1-4 https://doi.org/10.1016/S0921-4534(00)00181-7	journal	June 2000
Evaluation of the thermodynamic properties of the Re–Ta and Re–W systems Liu, Zi-Kui; Chang, Y. Austin Journal of Alloys and Compounds, Vol. 299, Issue 1-2 https://doi.org/10.1016/S0925-8388(99)00597-6	journal	March 2000
Orowan strengthening and forest hardening superposition examined by dislocation dynamics simulations Queyreau, Sylvain; Monnet, Ghiath; Devincre, Benoit Acta Materialia, Vol. 58, Issue 17 https://doi.org/10.1016/j.actamat.2010.06.028	journal	October 2010
Lattice swelling and modulus change in a helium-implanted tungsten alloy: X-ray micro-diffraction, surface acoustic wave measurements, and multiscale modelling Hofmann, F.; Nguyen-Manh, D.; Gilbert, M. R. Acta Materialia, Vol. 89 https://doi.org/10.1016/j.actamat.2015.01.055	journal	May 2015
Direct observation of the spatial distribution of primary cascade damage in tungsten Mason, D. R.; Sand, A. E.; Yi, X. Acta Materialia, Vol. 144 https://doi.org/10.1016/j.actamat.2017.10.031	journal	February 2018
Rearrangement of interstitial defects in alpha-Fe under extreme condition Chartier, A.; Marinica, M. -C. Acta Materialia, Vol. 180 https://doi.org/10.1016/j.actamat.2019.09.007	journal	November 2019
Accurate prediction of vacancy cluster structures and energetics in bcc transition metals Hou, Jie; You, Yu-Wei; Kong, Xiang-Shan Acta Materialia, Vol. 211 https://doi.org/10.1016/j.actamat.2021.116860	journal	June 2021
Noble gas bubbles in bcc metals: Ab initio-based theory and kinetic Monte Carlo modeling Jiang, Chao; Zhang, Yongfeng; Aagesen, Larry K. Acta Materialia, Vol. 213 https://doi.org/10.1016/j.actamat.2021.116961	journal	July 2021
Investigating the formation mechanism of void lattice in tungsten under neutron irradiation: from collision cascades to ordered nanovoids Li, Zhong-Zhu; Li, Yu-Hao; Terentyev, Dmitry Acta Materialia, Vol. 219 https://doi.org/10.1016/j.actamat.2021.117239	journal	October 2021
Effect of heavy ion irradiation dose rate and temperature on α′ precipitation in high purity Fe-18%Cr alloy Zhao, Yajie; Bhattacharya, Arunodaya; Pareige, Cristelle Acta Materialia, Vol. 231 https://doi.org/10.1016/j.actamat.2022.117888	journal	June 2022
Dynamic equilibrium of displacement damage defects in heavy-ion irradiated tungsten Wang, Shiwei; Guo, Wangguo; Schwarz-Selinger, Thomas Acta Materialia, Vol. 244 https://doi.org/10.1016/j.actamat.2022.118578	journal	January 2023
Degradation of electrical resistivity of tungsten following shielded neutron irradiation Echols, J. R.; Garrison, L. M.; Reid, N. Acta Materialia, Vol. 257 https://doi.org/10.1016/j.actamat.2023.119025	journal	June 2023
Composition stability of single fcc phase in Cr–Fe–Mn–Ni alloys: First-principles prediction and experimental validation Fedorov, Mark; Wróbel, Jan S.; Chromiński, Witold Acta Materialia, Vol. 255 https://doi.org/10.1016/j.actamat.2023.119047	journal	August 2023
Simulated TEM imaging of a heavily irradiated metal Mason, Daniel R.; Boleininger, Max; Haley, Jack Acta Materialia, Vol. 277 https://doi.org/10.1016/j.actamat.2024.120162	journal	September 2024
Atomistic simulations of athermal irradiation creep and swelling of copper and tungsten at high dose Reali, Luca; Boleininger, Max; Mason, Daniel R. Acta Materialia, Vol. 288 https://doi.org/10.1016/j.actamat.2025.120814	journal	April 2025
Segregation, ordering, and precipitation in WTaV-based concentrated refractory alloys Byggmästar, Jesper; Sobieraj, Damian; Wróbel, Jan S. Acta Materialia, Vol. 296 https://doi.org/10.1016/j.actamat.2025.121276	journal	September 2025
Sticking, reflection, and abstraction behavior of hydrogen irradiated on (110) tungsten surfaces at 0.1-100 eV by molecular dynamics simulations using a machine learning potential Yang, Sojeong; Kim, Seungyun; Oda, Takuji Acta Materialia, Vol. 297 https://doi.org/10.1016/j.actamat.2025.121306	journal	September 2025
OpenMC: A state-of-the-art Monte Carlo code for research and development Romano, Paul K.; Horelik, Nicholas E.; Herman, Bryan R. Annals of Nuclear Energy, Vol. 82 https://doi.org/10.1016/j.anucene.2014.07.048	journal	August 2015
Constrained non-collinear magnetism in disordered Fe and Fe–Cr alloys Nguyen-Manh, D.; Ma, Pui-Wai; Lavrentiev, M. Yu. Annals of Nuclear Energy, Vol. 77 https://doi.org/10.1016/j.anucene.2014.10.042	journal	March 2015
Diffusion of a tritium interstitial in Li4TiO4 from first-principles calculations Lu, Zhonghua; Shi, Yanli; Wang, Xiuling Ceramics International, Vol. 48, Issue 22 https://doi.org/10.1016/j.ceramint.2022.07.293	journal	November 2022
Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion Cereceda, David; Manuel Perlado, J.; Marian, Jaime Computational Materials Science, Vol. 62 https://doi.org/10.1016/j.commatsci.2012.05.005	journal	September 2012
An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO2 Artrith, Nongnuch; Urban, Alexander Computational Materials Science, Vol. 114 https://doi.org/10.1016/j.commatsci.2015.11.047	journal	March 2016
Active learning of linearly parametrized interatomic potentials Podryabinkin, Evgeny V.; Shapeev, Alexander V. Computational Materials Science, Vol. 140 https://doi.org/10.1016/j.commatsci.2017.08.031	journal	December 2017
Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review Kohnert, Aaron A.; Wirth, Brian D.; Capolungo, Laurent Computational Materials Science, Vol. 149 https://doi.org/10.1016/j.commatsci.2018.02.049	journal	June 2018
Object kinetic Monte Carlo methods applied to modeling radiation effects in materials Caturla, María J. Computational Materials Science, Vol. 156 https://doi.org/10.1016/j.commatsci.2018.05.024	journal	January 2019
Accelerating high-throughput searches for new alloys with active learning of interatomic potentials Gubaev, Konstantin; Podryabinkin, Evgeny V.; Hart, Gus L. W. Computational Materials Science, Vol. 156 https://doi.org/10.1016/j.commatsci.2018.09.031	journal	January 2019
Effect of simulation technique on the high-dose damage in tungsten Granberg, F.; Mason, D. R.; Byggmästar, J. Computational Materials Science, Vol. 217 https://doi.org/10.1016/j.commatsci.2022.111902	journal	January 2023
A DFT + U study on diffusion and aggregation behavior of He atoms in Li2TiO3 Zhou, Liangfu; Deng, Wei; Li, Yuhong Computational Materials Science, Vol. 227 https://doi.org/10.1016/j.commatsci.2023.112296	journal	August 2023
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution Mansouri, Ebrahim; Olsson, Pär Computational Materials Science, Vol. 236 https://doi.org/10.1016/j.commatsci.2024.112852	journal	March 2024
Atomistic study of irradiation-induced plastic and lattice strain in tungsten Wu, Jintong; Mason, Daniel R.; Granberg, Fredric Computational Materials Science, Vol. 251 https://doi.org/10.1016/j.commatsci.2025.113738	journal	March 2025
Computational materials assessment of the D/Li-stripping neutron source as a prototypical facility for fusion materials testing Marian, Jaime; Setyawan, Wahyu; Yang, Ying Current Opinion in Solid State and Materials Science, Vol. 38 https://doi.org/10.1016/j.cossms.2025.101231	journal	September 2025
MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion Martin-Bragado, Ignacio; Rivera, Antonio; Valles, Gonzalo Computer Physics Communications, Vol. 184, Issue 12 https://doi.org/10.1016/j.cpc.2013.07.011	journal	December 2013
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Wang, Han; Zhang, Linfeng; Han, Jiequn Computer Physics Communications, Vol. 228 https://doi.org/10.1016/j.cpc.2018.03.016	journal	July 2018
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
The Fe–Cr system: atomistic modelling of thermodynamics and kinetics of phase transformations Nguyen-Manh, Duc; Lavrentiev, M. Yu.; Dudarev, Sergei L. Comptes Rendus Physique, Vol. 9, Issue 3-4 https://doi.org/10.1016/j.crhy.2007.10.011	journal	April 2008
Mechanisms of helium accommodation in lithium metatitanate Murphy, Samuel T. Fusion Engineering and Design, Vol. 101 https://doi.org/10.1016/j.fusengdes.2015.10.007	journal	December 2015
Thermodynamic model for grain boundary effects on hydrogen solubility, diffusivity and permeability in poly-crystalline tungsten Oda, Takuji Fusion Engineering and Design, Vol. 112 https://doi.org/10.1016/j.fusengdes.2016.08.001	journal	November 2016
Waste assessment of European DEMO fusion reactor designs Gilbert, M. R.; Eade, T.; Bachmann, C. Fusion Engineering and Design, Vol. 136 https://doi.org/10.1016/j.fusengdes.2017.12.019	journal	November 2018
Towards reliable design-by-analysis for divertor plasma facing components—Guidelines for inelastic assessment (part II: irradiated) Fursdon, M.; You, J-H. Fusion Engineering and Design, Vol. 160 https://doi.org/10.1016/j.fusengdes.2020.111831	journal	November 2020
Application of virtual reality technology in nuclear device design and research Qin, Shijun; Wang, Qingfeng; Chen, Xianfeng Fusion Engineering and Design, Vol. 161 https://doi.org/10.1016/j.fusengdes.2020.111906	journal	December 2020
Reduced interstitial mobility through multicomponent alloying in bcc W Shin, Younggak; Kang, Keonwook; Lee, Byeongchan Fusion Engineering and Design, Vol. 172 https://doi.org/10.1016/j.fusengdes.2021.112745	journal	November 2021
Radiation effects on stress evolution and dimensional stability of large fusion energy structures Ghazari, Arian; Forte, Ruggero; Yamamoto, Takuya Fusion Engineering and Design, Vol. 172 https://doi.org/10.1016/j.fusengdes.2021.112756	journal	November 2021
Development of a Virtual Tokamak platform Kwon, Jae-Min; Choi, Hosaeng; Ki, JaeSeok Fusion Engineering and Design, Vol. 184 https://doi.org/10.1016/j.fusengdes.2022.113281	journal	November 2022
Nuclear data uncertainty propagation and implications for radioactive waste management of fusion steels von Tiedemann, Sophia O.; Collins, David M.; Gilbert, Mark R. Fusion Engineering and Design, Vol. 188 https://doi.org/10.1016/j.fusengdes.2022.113409	journal	March 2023
Contributions of MYRRHA to the European Fusion Energy Roadmap Van Oost, G.; Terentyev, D.; Abderrahim, H. A. Fusion Engineering and Design, Vol. 198 https://doi.org/10.1016/j.fusengdes.2023.114098	journal	January 2024
Fusion waste requirements for tritium control: Perspectives and current research Gilbert, Mark R.; Zacharauskas, Žilvinas; Almond, Philippa Fusion Engineering and Design, Vol. 202 https://doi.org/10.1016/j.fusengdes.2024.114296	journal	May 2024
Effects of lattice strain on hydrogen diffusion, trapping and escape in bcc iron from ab-initio calculations Luo, Fengping; Liu, Qingyuan; Huang, Jia International Journal of Hydrogen Energy, Vol. 48, Issue 22 https://doi.org/10.1016/j.ijhydene.2022.11.206	journal	March 2023
Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations Cereceda, David; Diehl, Martin; Roters, Franz International Journal of Plasticity, Vol. 78 https://doi.org/10.1016/j.ijplas.2015.09.002	journal	March 2016
Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb McElfresh, Cameron; Cui, Yinan; Dudarev, Sergei L. International Journal of Plasticity, Vol. 136 https://doi.org/10.1016/j.ijplas.2020.102848	journal	January 2021
Dislocation density transients and saturation in irradiated zirconium Warwick, Andrew R.; Thomas, Rhys; Boleininger, M. International Journal of Plasticity, Vol. 164 https://doi.org/10.1016/j.ijplas.2023.103590	journal	May 2023
Low temperature creep and irradiation creep in nuclear reactor applications: A critical review Garud, Yogendra S. International Journal of Pressure Vessels and Piping, Vol. 139-140 https://doi.org/10.1016/j.ijpvp.2016.02.002	journal	March 2016
Design principles of low-activation high entropy alloys Tan, Liangzhi; Ali, Kawsar; Ghosh, Partha Sarathi Journal of Alloys and Compounds, Vol. 907 https://doi.org/10.1016/j.jallcom.2022.164526	journal	June 2022
Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials Thompson, A. P.; Swiler, L. P.; Trott, C. R. Journal of Computational Physics, Vol. 285 https://doi.org/10.1016/j.jcp.2014.12.018	journal	March 2015
Quantitative method to predict the energetics of helium-nanocavities interactions in metal systems based on electrophobic interaction Luo, Fengping; Zhang, Bowen; Gao, Zhiying Journal of Materiomics, Vol. 10, Issue 3 https://doi.org/10.1016/j.jmat.2023.11.015	journal	May 2024
Synergistic effect of helium and hydrogen for defect evolution under multi-ion irradiation of Fe–Cr ferritic alloys Tanaka, T.; Oka, K.; Ohnuki, S. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.051	journal	August 2004
Observation and analysis of defect cluster production and interactions with dislocations Zinkle, S. J.; Matsukawa, Y. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.298	journal	August 2004
Synergistic influence of displacement rate and helium/dpa ratio on swelling of Fe–(9, 12)Cr binary alloys in FFTF at ∼400 °C Garner, F. A.; Gelles, D. S.; Greenwood, L. R. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.346	journal	August 2004
Effect of displacement cascade structure and defect mobility on the growth of point defect clusters under irradiation Becquart, C. S.; Souidi, A.; Domain, C. Journal of Nuclear Materials, Vol. 351, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2006.02.022	journal	June 2006
Mean field rate theory and object kinetic Monte Carlo: A comparison of kinetic models Stoller, R. E.; Golubov, S. I.; Domain, C. Journal of Nuclear Materials, Vol. 382, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2008.08.047	journal	December 2008
Effects of transmutation elements on the microstructural evolution and electrical resistivity of neutron-irradiated tungsten Tanno, T.; Hasegawa, A.; He, J. C. Journal of Nuclear Materials, Vol. 386-388 https://doi.org/10.1016/j.jnucmat.2008.12.091	journal	April 2009
The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals Dudarev, S. L.; Boutard, J. -L.; Lässer, R. Journal of Nuclear Materials, Vol. 386-388 https://doi.org/10.1016/j.jnucmat.2008.12.301	journal	April 2009
Property change mechanism in tungsten under neutron irradiation in various reactors Hasegawa, Akira; Tanno, Takashi; Nogami, Shuhei Journal of Nuclear Materials, Vol. 417, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2010.12.114	journal	October 2011
Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation Marian, Jaime; Bulatov, Vasily V. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2011.05.045	journal	August 2011
A variable-gap model for calculating free energies of helium bubbles in metals Jourdan, T.; Crocombette, J. -P. Journal of Nuclear Materials, Vol. 418, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.07.019	journal	November 2011
Property change of advanced tungsten alloys due to neutron irradiation Fukuda, Makoto; Hasegawa, Akira; Tanno, Takashi Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.03.058	journal	November 2013
Neutron-induced dpa, transmutations, gas production, and helium embrittlement of fusion materials Gilbert, M. R.; Dudarev, S. L.; Nguyen-Manh, D. Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.03.085	journal	November 2013
Synergistic effects of helium and hydrogen on self-ion-induced swelling of austenitic 18Cr10NiТi stainless steel Borodin, O. V.; Bryk, V. V.; Kalchenko, A. S. Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.05.022	journal	November 2013
Spatial ordering of nano-dislocation loops in ion-irradiated materials Dudarev, S. L.; Arakawa, K.; Yi, X. Journal of Nuclear Materials, Vol. 455, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.02.032	journal	December 2014
A review of helium–hydrogen synergistic effects in radiation damage observed in fusion energy steels and an interaction model to guide future understanding Marian, Jaime; Hoang, Tuan; Fluss, Michael Journal of Nuclear Materials, Vol. 462 https://doi.org/10.1016/j.jnucmat.2014.12.046	journal	July 2015
Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J. Journal of Nuclear Materials, Vol. 462 https://doi.org/10.1016/j.jnucmat.2014.12.056	journal	July 2015
Formulating the strength factor α for improved predictability of radiation hardening Tan, L.; Busby, J. T. Journal of Nuclear Materials, Vol. 465 https://doi.org/10.1016/j.jnucmat.2015.07.009	journal	October 2015
Use of double and triple-ion irradiation to study the influence of high levels of helium and hydrogen on void swelling of 8–12% Cr ferritic-martensitic steels Kupriiyanova, Y. E.; Bryk, V. V.; Borodin, O. V. Journal of Nuclear Materials, Vol. 468 https://doi.org/10.1016/j.jnucmat.2015.07.012	journal	January 2016
Kinetic Monte Carlo simulation on influence of vacancy on hydrogen diffusivity in tungsten Oda, Takuji; Zhu, Deqiong; Watanabe, Yoshiyuki Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.07.054	journal	December 2015
Density functional study of lithium vacancy in Li4SiO4: Trapping of tritium and helium Shi, Yanli; Lu, Tiecheng; Gao, Tao Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.09.017	journal	December 2015
Neutron irradiation effects on the microstructural development of tungsten and tungsten alloys Hasegawa, Akira; Fukuda, Makoto; Yabuuchi, Kiyohiro Journal of Nuclear Materials, Vol. 471 https://doi.org/10.1016/j.jnucmat.2015.10.047	journal	April 2016
Cluster dynamics modeling of the effect of high dose irradiation and helium on the microstructure of austenitic stainless steels Brimbal, Daniel; Fournier, Lionel; Barbu, Alain Journal of Nuclear Materials, Vol. 468 https://doi.org/10.1016/j.jnucmat.2015.11.007	journal	January 2016
Ab initio study of interstitial cluster interaction with Re, Os, and Ta in W Setyawan, Wahyu; Nandipati, Giridhar; Kurtz, Richard J. Journal of Nuclear Materials, Vol. 484 https://doi.org/10.1016/j.jnucmat.2016.11.002	journal	February 2017
Microstructural evolution of pure tungsten neutron irradiated with a mixed energy spectrum Koyanagi, Takaaki; Kumar, N. A. P. Kiran; Hwang, Taehyun Journal of Nuclear Materials, Vol. 490 https://doi.org/10.1016/j.jnucmat.2017.04.010	journal	July 2017
Simulating irradiation hardening in tungsten under fast neutron irradiation including Re production by transmutation Huang, Chen-Hsi; Gilbert, Mark R.; Marian, Jaime Journal of Nuclear Materials, Vol. 499 https://doi.org/10.1016/j.jnucmat.2017.11.026	journal	February 2018
Molecular statics calculations of the biases and point defect capture volumes of small cavities Kohnert, Aaron A.; Cusentino, Mary Alice; Wirth, Brian D. Journal of Nuclear Materials, Vol. 499 https://doi.org/10.1016/j.jnucmat.2017.12.005	journal	February 2018
Object kinetic Monte Carlo model for neutron and ion irradiation in tungsten: Impact of transmutation and carbon impurities Castin, N.; Bonny, G.; Bakaev, A. Journal of Nuclear Materials, Vol. 500 https://doi.org/10.1016/j.jnucmat.2017.12.014	journal	March 2018
Differential dpa calculations with SPECTRA-PKA Gilbert, M. R.; Sublet, J. -Ch. Journal of Nuclear Materials, Vol. 504 https://doi.org/10.1016/j.jnucmat.2018.03.032	journal	June 2018
Effect of neutron irradiation on rhenium cluster formation in tungsten and tungsten-rhenium alloys Hwang, Taehyun; Hasegawa, Akira; Tomura, Keiko Journal of Nuclear Materials, Vol. 507 https://doi.org/10.1016/j.jnucmat.2018.04.031	journal	August 2018
First principle study of tritium trapping at oxygen vacancies in Li4SiO4 Shi, Yanli; Lu, Tiecheng; Gao, Tao Journal of Nuclear Materials, Vol. 508 https://doi.org/10.1016/j.jnucmat.2018.05.055	journal	September 2018
The influence of helium on cavity evolution in ion-irradiated T91 Monterrosa, Anthony M.; Jiao, Zhijie; Was, Gary S. Journal of Nuclear Materials, Vol. 509 https://doi.org/10.1016/j.jnucmat.2018.06.033	journal	October 2018
Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials Lee, Yueh-Lin; Holber, Jamie; Paudel, Hari P. Journal of Nuclear Materials, Vol. 511 https://doi.org/10.1016/j.jnucmat.2018.09.030	journal	December 2018
Primary radiation damage: A review of current understanding and models Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E. Journal of Nuclear Materials, Vol. 512 https://doi.org/10.1016/j.jnucmat.2018.10.027	journal	December 2018
Response of unalloyed tungsten to mixed spectrum neutrons Katoh, Y.; Snead, L. L.; Garrison, L. M. Journal of Nuclear Materials, Vol. 520 https://doi.org/10.1016/j.jnucmat.2019.03.045	journal	July 2019
Historical review of computer simulation of radiation effects in materials Nordlund, K. Journal of Nuclear Materials, Vol. 520 https://doi.org/10.1016/j.jnucmat.2019.04.028	journal	July 2019
Molecular dynamics simulations of high-energy radiation damage in W and W–Re alloys Fu, Jun; Chen, Yangchun; Fang, Jingzhong Journal of Nuclear Materials, Vol. 524 https://doi.org/10.1016/j.jnucmat.2019.06.027	journal	October 2019
The influence of carbon impurities on the formation of loops in tungsten irradiated with self-ions Castin, N.; Dubinko, A.; Bonny, G. Journal of Nuclear Materials, Vol. 527 https://doi.org/10.1016/j.jnucmat.2019.151808	journal	December 2019
Defect accumulation and evolution during prolonged irradiation of Fe and FeCr alloys Granberg, F.; Byggmästar, J.; Nordlund, K. Journal of Nuclear Materials, Vol. 528 https://doi.org/10.1016/j.jnucmat.2019.151843	journal	January 2020
Understanding the thermal conductivity of pristine W and W–Re alloys from a physics-based model Wang, Yuanyuan; Zhao, Jijun Journal of Nuclear Materials, Vol. 529 https://doi.org/10.1016/j.jnucmat.2019.151931	journal	February 2020
The Role of Co-injected Helium on Swelling and Cavity Evolution at High Damage Levels in Ferritic-Martensitic Steels Woodley, D.; Taller, S.; Jiao, Z. Journal of Nuclear Materials, Vol. 550 https://doi.org/10.1016/j.jnucmat.2021.152912	journal	July 2021
New perspectives on collision cascade damage in self-ion irradiated tungsten from HR-EBSD and ECCI Yu, Hongbing; Karamched, Phani; Das, Suchandrima Journal of Nuclear Materials, Vol. 554 https://doi.org/10.1016/j.jnucmat.2021.153074	journal	October 2021
Perspectives on multiscale modelling and experiments to accelerate materials development for fusion Gilbert, M. R.; Arakawa, K.; Bergstrom, Z. Journal of Nuclear Materials, Vol. 554 https://doi.org/10.1016/j.jnucmat.2021.153113	journal	October 2021
Understanding why dislocation loops are visible in transmission electron microscopy: The tungsten case Castin, N.; Bakaev, A.; Terentyev, D. Journal of Nuclear Materials, Vol. 555 https://doi.org/10.1016/j.jnucmat.2021.153122	journal	November 2021
Molecular dynamics simulations of high-dose damage production and defect evolution in tungsten Granberg, F.; Byggmästar, J.; Nordlund, K. Journal of Nuclear Materials, Vol. 556 https://doi.org/10.1016/j.jnucmat.2021.153158	journal	December 2021
Implantation and desorption of H isotopes in W revisited by object kinetic Monte Carlo simulation Wang, Panpan; Cao, Qilong; Hou, Jie Journal of Nuclear Materials, Vol. 561 https://doi.org/10.1016/j.jnucmat.2022.153576	journal	April 2022
Structures and energetics of multiple helium atoms in a tungsten monovacancy Song, Chi; Hou, Jie; Kong, Xiang-Shan Journal of Nuclear Materials, Vol. 561 https://doi.org/10.1016/j.jnucmat.2022.153577	journal	April 2022
On the equivalence of irradiation conditions on present and future facilities for fusion materials research and qualification: A computational study Castin, N.; Terentyev, D.; Bakaev, A. Journal of Nuclear Materials, Vol. 562 https://doi.org/10.1016/j.jnucmat.2022.153589	journal	April 2022
Synergies between H, He and radiation damage in dual and triple ion irradiation of candidate fusion blanket materials Clowers, Logan N.; Jiao, Zhijie; Was, Gary S. Journal of Nuclear Materials, Vol. 565 https://doi.org/10.1016/j.jnucmat.2022.153722	journal	July 2022
Atomic modeling assessment of the interaction distance and effective bias for small defect clusters absorption at a void in BCC Fe Wang, Yuhao; Gao, Fei; Wirth, Brian D. Journal of Nuclear Materials, Vol. 568 https://doi.org/10.1016/j.jnucmat.2022.153882	journal	September 2022
The effect of helium on cavity swelling in dual-ion irradiated Fe and Fe-10Cr ferritic alloys Lin, Yan-Ru; Bhattacharya, Arunodaya; Zinkle, Steven J. Journal of Nuclear Materials, Vol. 569 https://doi.org/10.1016/j.jnucmat.2022.153907	journal	October 2022
Thermal conductivity of non-stoichiometric Li2TiO3 Sanjeev, Megha; Gilbert, Mark R.; Murphy, Samuel T. Journal of Nuclear Materials, Vol. 572 https://doi.org/10.1016/j.jnucmat.2022.154037	journal	December 2022
Accurate Fe–He machine learning potential for studying He effects in BCC-Fe Pitike, Krishna Chaitanya; Setyawan, Wahyu Journal of Nuclear Materials, Vol. 574 https://doi.org/10.1016/j.jnucmat.2022.154183	journal	February 2023
Quantifying defect production in solids at finite temperatures: Thermally-activated correlated defect recombination corrections to DPA (CRC-DPA) Zinkle, S. J.; Stoller, R. E. Journal of Nuclear Materials, Vol. 577 https://doi.org/10.1016/j.jnucmat.2023.154292	journal	April 2023
Influence of carbon on the evolution of irradiation defects in tungsten Niu, Yu-Ze; Li, Yu-Hao; Ren, Qing-Yuan Journal of Nuclear Materials, Vol. 579 https://doi.org/10.1016/j.jnucmat.2023.154393	journal	June 2023
Displacement cascades database from molecular dynamics simulations in tungsten Liu, Lixia; Qiu, Rongyang; Chen, Yangchun Journal of Nuclear Materials, Vol. 580 https://doi.org/10.1016/j.jnucmat.2023.154415	journal	July 2023
Ab initio study of tungsten-based alloys under fusion power-plant conditions Qian, Yichen; Gilbert, Mark R.; Dezerald, Lucile Journal of Nuclear Materials, Vol. 581 https://doi.org/10.1016/j.jnucmat.2023.154422	journal	August 2023
γ-photons and high-energy electrons produced by neutron irradiation in nuclear materials Reali, Luca; Gilbert, Mark R.; Boleininger, Max Journal of Nuclear Materials, Vol. 585 https://doi.org/10.1016/j.jnucmat.2023.154584	journal	June 2023
Precipitation of Cr-rich clusters in Fe-Cr alloys: Effects of irradiation from first principles modeling and experimental observations Fedorov, Mark; Wróbel, Jan S.; London, Andrew J. Journal of Nuclear Materials, Vol. 587 https://doi.org/10.1016/j.jnucmat.2023.154715	journal	December 2023
Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy Al-Awad, Abdulrahman S.; Batet, Lluis; Sedano, Luis Journal of Nuclear Materials, Vol. 587 https://doi.org/10.1016/j.jnucmat.2023.154735	journal	December 2023
Defect-specific strength factors and superposition model for predicting strengthening of ion irradiated Fe18Cr alloy Zhu, Pengcheng; Zhao, Yajie; Lin, Yan-Ru Journal of Nuclear Materials, Vol. 588 https://doi.org/10.1016/j.jnucmat.2023.154823	journal	January 2024
Initial microstructure and temperature dependence of irradiation defects evolution in tungsten Ma, Hui-Zhi; Li, Yu-Hao; Niu, Yu-Ze Journal of Nuclear Materials, Vol. 591 https://doi.org/10.1016/j.jnucmat.2024.154932	journal	April 2024
Development of multi-scale computational frameworks to solve fusion materials science challenges Lasa, A.; Blondel, S.; Cusentino, M. A. Journal of Nuclear Materials, Vol. 594 https://doi.org/10.1016/j.jnucmat.2024.155011	journal	June 2024
The effect of hydrogen co-injection on the microstructure of triple ion irradiated F82H Clowers, Logan N.; Was, Gary S. Journal of Nuclear Materials, Vol. 601 https://doi.org/10.1016/j.jnucmat.2024.155331	journal	December 2024
The diffusion and desorption of tritium on Li2TiO3 (-133) surface from first-principles calculations Lu, Zhonghua; Shi, Yanli; Wang, Gaoyuan Journal of Nuclear Materials, Vol. 603 https://doi.org/10.1016/j.jnucmat.2024.155373	journal	January 2025
A spatially-resolved model of neutron-irradiated tungsten coupling stochastic cluster dynamics and finite deformation plasticity Chatterjee, Sabyasachi; Yu, Qianran; Li, Yang Journal of Nuclear Materials, Vol. 605 https://doi.org/10.1016/j.jnucmat.2024.155526	journal	February 2025
Toward accurate evaluation of bulk hardness from nanoindentation testing at low indent depths Zhu, Pengcheng; Zhao, Yajie; Agarwal, Shradha Materials & Design, Vol. 213 https://doi.org/10.1016/j.matdes.2021.110317	journal	January 2022
Phase instabilities in austenitic steels during particle bombardment at high and low dose rates Levine, S. M.; Pareige, C.; Jiao, Z. Materials & Design, Vol. 217 https://doi.org/10.1016/j.matdes.2022.110588	journal	May 2022
The role of Cr concentration and temperature on cavity swelling with co-injected helium in dual-ion irradiated Fe and Fe-Cr alloys Lin, Yan-Ru; Bhattacharya, Arunodaya; Chen, Da Materials & Design, Vol. 223 https://doi.org/10.1016/j.matdes.2022.111134	journal	November 2022
First-principles molecular dynamics study of the behavior of tritium in molten LiF-BeF2 eutectic Wang, Hui; Yue, Baohua; Yan, Liuming Journal of Molecular Liquids, Vol. 345 https://doi.org/10.1016/j.molliq.2021.117027	journal	January 2022
Static structure, collective dynamics and transport coefficients in the liquid Li-Pb alloy. An ab initio molecular dynamics study Alemany, M. M. G.; Souto-Casares, Jaime; González, Luis E. Journal of Molecular Liquids, Vol. 344 https://doi.org/10.1016/j.molliq.2021.117775	journal	December 2021
Henry's constant of helium in liquid lead-lithium alloys Álvarez-Galera, E.; Laria, D.; Mazzanti, F. Journal of Molecular Liquids, Vol. 432 https://doi.org/10.1016/j.molliq.2025.127719	journal	August 2025
Interaction of transmutation products with precipitates, dislocations and grain boundaries in neutron irradiated W Lloyd, M. J.; London, A. J.; Haley, J. C. Materialia, Vol. 22 https://doi.org/10.1016/j.mtla.2022.101370	journal	May 2022
Microstructural evolution and transmutation in tungsten under ion and neutron irradiation Lloyd, Matthew J.; Haley, Jack; Jim, Bethany Materialia, Vol. 33 https://doi.org/10.1016/j.mtla.2023.101991	journal	March 2024
FISPACT-II: An Advanced Simulation System for Activation, Transmutation and Material Modelling Sublet, J. -Ch.; Eastwood, J. W.; Morgan, J. G. Nuclear Data Sheets, Vol. 139 https://doi.org/10.1016/j.nds.2017.01.002	journal	January 2017
ENDF/B-VIII.0: The 8 th Major Release of the Nuclear Reaction Data Library with CIELO-project Cross Sections, New Standards and Thermal Scattering Data Brown, D. A.; Chadwick, M. B.; Capote, R. Nuclear Data Sheets, Vol. 148 https://doi.org/10.1016/j.nds.2018.02.001	journal	February 2018
Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation Nguyen-Manh, Duc; Dudarev, S. L. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 352 https://doi.org/10.1016/j.nimb.2014.11.097	journal	June 2015
Damage buildup and edge dislocation mobility in equiatomic multicomponent alloys Granberg, F.; Djurabekova, F.; Levo, E. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 393 https://doi.org/10.1016/j.nimb.2016.11.012	journal	February 2017
He atoms diffusion and aggregation in Li2TiO3: A molecular dynamics study Zhou, Liangfu; He, Li; Yang, Dongyan Nuclear Engineering and Design, Vol. 413 https://doi.org/10.1016/j.nucengdes.2023.112567	journal	November 2023
Environmental dependence of bonding: A challenge for modelling of intermetallics and fusion materials Nguyenmanh, D.; Vitek, V.; Horsfield, A. Progress in Materials Science, Vol. 52, Issue 2-3 https://doi.org/10.1016/j.pmatsci.2006.10.010	journal	February 2007
Hydrogen bubble nucleation in α-iron Geng, W. T.; Wan, Liang; Du, Jun-Ping Scripta Materialia, Vol. 134 https://doi.org/10.1016/j.scriptamat.2017.03.006	journal	June 2017
Decoration of voids with rhenium and osmium transmutation products in neutron irradiated single crystal tungsten Lloyd, Matthew J.; Abernethy, Robert G.; Gilbert, Mark R. Scripta Materialia, Vol. 173 https://doi.org/10.1016/j.scriptamat.2019.07.036	journal	December 2019
Evidence of dislocation loop preferential nucleation in irradiated aluminum under stress Da Fonseca, D.; Mompiou, F.; Jourdan, T. Scripta Materialia, Vol. 233 https://doi.org/10.1016/j.scriptamat.2023.115510	journal	August 2023
Accelerating the discovery of low-energy structure configurations: A computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning Musa, Md Rajib Khan; Qian, Yichen; Peng, Jie Scripta Materialia, Vol. 259 https://doi.org/10.1016/j.scriptamat.2024.116535	journal	April 2025
Migration behavior of self-interstitial defects in tungsten and iron Wang, J.; Hou, Q.; Zhang, B. L. Solid State Communications, Vol. 325 https://doi.org/10.1016/j.ssc.2020.114158	journal	February 2021
Defect process and lithium diffusion in Li2TiO3 Kuganathan, N.; Kordatos, A.; Fitzpatrick, M. E. Solid State Ionics, Vol. 327 https://doi.org/10.1016/j.ssi.2018.10.030	journal	December 2018
Influence of Lithium Vacancy Defects on Tritium Diffusion in β-Li₂TiO₃ Goswami, Kamal N.; Murphy, Samuel T. The Journal of Physical Chemistry C, Vol. 124, Issue 23 https://doi.org/10.1021/acs.jpcc.0c02551	journal	May 2020
High-Temperature Intrinsic Defect Chemistry of Li₈PbO₆ Ceramic Breeding Material Davies, Andrew W.; Neilson, William D.; Bedford, Reece T. The Journal of Physical Chemistry C, Vol. 127, Issue 45 https://doi.org/10.1021/acs.jpcc.3c04186	journal	November 2023
Tritium Accommodation and Diffusion in Li₈PbO₆ from First-Principles Simulations Davies, Andrew W.; Murphy, Samuel T. The Journal of Physical Chemistry C, Vol. 129, Issue 4 https://doi.org/10.1021/acs.jpcc.4c08016	journal	January 2025
Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potential Lam, Stephen T.; Li, Qing-Jie; Ballinger, Ronald ACS Applied Materials & Interfaces, Vol. 13, Issue 21 https://doi.org/10.1021/acsami.1c00604	journal	May 2021
Point Defects and Non-stoichiometry in Li ₂ TiO ₃ Murphy, Samuel T.; Hine, Nicholas D. M. Chemistry of Materials, Vol. 26, Issue 4 https://doi.org/10.1021/cm4038473	journal	February 2014
Tritium Solubility in Li ₂ TiO ₃ from First-Principles Simulations Murphy, Samuel T. The Journal of Physical Chemistry C, Vol. 118, Issue 51 https://doi.org/10.1021/jp508875y	journal	December 2014
Probing the limits of metal plasticity with molecular dynamics simulations Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas Nature, Vol. 550, Issue 7677 https://doi.org/10.1038/nature23472	journal	September 2017
Multiscale modelling of defect kinetics in irradiated iron Fu, Chu-Chun; Torre, Jacques Dalla; Willaime, François Nature Materials, Vol. 4, Issue 1 https://doi.org/10.1038/nmat1286	journal	December 2004
Synergistic science Yip, Sidney Nature Materials, Vol. 2, Issue 1 https://doi.org/10.1038/nmat778	journal	January 2003
Materials research for fusion Knaster, J.; Moeslang, A.; Muroga, T. Nature Physics, Vol. 12, Issue 5 https://doi.org/10.1038/nphys3735	journal	May 2016
Improving atomic displacement and replacement calculations with physically realistic damage models Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03415-5	journal	March 2018
A quinary WTaCrVHf nanocrystalline refractory high-entropy alloy withholding extreme irradiation environments El Atwani, O.; Vo, H. T.; Tunes, M. A. Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-38000-y	journal	May 2023
An electrostatic spectral neighbor analysis potential for lithium nitride Deng, Zhi; Chen, Chi; Li, Xiang-Guo npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0212-1	journal	July 2019
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide Cooper, April M.; Kästner, Johannes; Urban, Alexander npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0323-8	journal	May 2020
Discrepancies and error evaluation metrics for machine learning interatomic potentials Liu, Yunsheng; He, Xingfeng; Mo, Yifei npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01123-3	journal	September 2023
Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals Hou, Jie; Kong, Xiang-Shan; Wu, Xuebang Nature Materials, Vol. 18, Issue 8 https://doi.org/10.1038/s41563-019-0422-4	journal	July 2019
Impact of interstitial impurities on the trapping of dislocation loops in tungsten Bakaev, Alexander; Bonny, Giovanni; Castin, Nicolas Scientific Reports, Vol. 11, Issue 1 https://doi.org/10.1038/s41598-021-91390-1	journal	June 2021
Microstructure of a heavily irradiated metal exposed to a spectrum of atomic recoils Boleininger, Max; Mason, Daniel R.; Sand, Andrea E. Scientific Reports, Vol. 13, Issue 1 https://doi.org/10.1038/s41598-022-27087-w	journal	January 2023
Accelerating fusion research via supercomputing Jenko, Frank Nature Reviews Physics, Vol. 7, Issue 7 https://doi.org/10.1038/s42254-025-00837-1	journal	June 2025
Understanding irradiation damage in high-temperature superconductors for fusion reactors using high resolution X-ray absorption spectroscopy Nicholls, Rebecca J.; Diaz-Moreno, Sofia; Iliffe, William Communications Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s43246-022-00272-0	journal	August 2022
Fast low-temperature irradiation creep driven by athermal defect dynamics Feichtmayer, Alexander; Boleininger, Max; Riesch, Johann Communications Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s43246-024-00655-5	journal	October 2024
Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study Sobieraj, Damian; Wróbel, Jan S.; Rygier, Tomasz Physical Chemistry Chemical Physics, Vol. 22, Issue 41 https://doi.org/10.1039/D0CP03764H	journal	January 2020
Local strain-driven migration of oxygen vacancies to apical sites in YBa ₂ Cu ₃ O _7−x Mundet, Bernat; Hartman, Steven T.; Guzman, Roger Nanoscale, Vol. 12, Issue 10 https://doi.org/10.1039/D0NR00666A	journal	January 2020
First-principles calculation of the optical properties of the YBa₂Cu₃O_7−δ oxygen vacancies model Liu, Gang; Shang, Yuanhang; Jia, Baonan RSC Advances, Vol. 13, Issue 27 https://doi.org/10.1039/D3RA01921G	journal	January 2023
Efficient calculations of impurity diffusivity in metals by linearized multi-band embedded atom method potentials Park, Sehyeok; Oda, Takuji Physical Chemistry Chemical Physics, Vol. 27, Issue 25 https://doi.org/10.1039/D5CP01224D	journal	January 2025
Atomistic simulations of irradiation damage on the engineering timescale: examining the dose rate effect in tungsten Boleininger, Max; Mason, Daniel R.; Schwarz-Selinger, Thomas Materials Advances, Vol. 6, Issue 20 https://doi.org/10.1039/D5MA00677E	journal	January 2025
XSUN-2022/SUSD3D n/γ sensitivity-uncertainty code package with recent JEFF-3.3 and ENDF/B-VIII.0 covariance data Kodeli, Ivan A. EPJ Web of Conferences, Vol. 281 https://doi.org/10.1051/epjconf/202328100013	journal	January 2023
A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics Shiga, Motoyuki; Tachikawa, Masanori; Miura, Shinichi The Journal of Chemical Physics, Vol. 115, Issue 20 https://doi.org/10.1063/1.1407289	journal	November 2001
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics Craig, Ian R.; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1777575	journal	August 2004
Fast three dimensional migration of He clusters in bcc Fe and Fe–Cr alloys Terentyev, D.; Juslin, N.; Nordlund, K. Journal of Applied Physics, Vol. 105, Issue 10 https://doi.org/10.1063/1.3126709	journal	May 2009
Diffusion of hydrogen in bcc tungsten studied with first principle calculations Heinola, K.; Ahlgren, T. Journal of Applied Physics, Vol. 107, Issue 11 https://doi.org/10.1063/1.3386515	journal	June 2010
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids Chandler, David; Wolynes, Peter G. The Journal of Chemical Physics, Vol. 74, Issue 7 https://doi.org/10.1063/1.441588	journal	April 1981
The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties Cao, Jianshu; Voth, Gregory A. The Journal of Chemical Physics, Vol. 100, Issue 7 https://doi.org/10.1063/1.467176	journal	April 1994
Density functional theory calculations of point defects and hydrogen isotopes in Li₄SiO₄ Xiang, Xiaogang; Zhu, Wenjun; Lu, Tiecheng AIP Advances, Vol. 5, Issue 10 https://doi.org/10.1063/1.4934935	journal	October 2015
Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten Mason, Daniel R.; Nguyen-Manh, Duc; Marinica, Mihai-Cosmin Journal of Applied Physics, Vol. 126, Issue 7 https://doi.org/10.1063/1.5094852	journal	August 2019
AENET–LAMMPS and AENET–TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials Chen, Michael S.; Morawietz, Tobias; Mori, Hideki The Journal of Chemical Physics, Vol. 155, Issue 7 https://doi.org/10.1063/5.0063880	journal	August 2021
Physics-based model of irradiation creep for ferritic materials under fusion energy operation conditions Yu, Qianran; Po, Giacomo; Marian, Jaime Journal of Applied Physics, Vol. 132, Issue 22 https://doi.org/10.1063/5.0101561	journal	December 2022
Growth of fiberform nanostructures on metal surfaces by helium plasma irradiation Kajita, Shin; Ito, Atsushi M.; Ibano, Kenzo Journal of Applied Physics, Vol. 132, Issue 18 https://doi.org/10.1063/5.0123430	journal	November 2022
A thermodynamic theory of coupling between point-defect diffusion and dislocation plasticity Lieou, Charles K. C.; Wirth, Brian D. Journal of Applied Physics, Vol. 137, Issue 15 https://doi.org/10.1063/5.0257553	journal	April 2025
Vacancy migration enthalpy in tungsten at high temperatures Mundy, J. N.; Ockers, S. T.; Smedskjaer, L. C. Philosophical Magazine A, Vol. 56, Issue 6 https://doi.org/10.1080/01418618708204493	journal	December 1987
Predicting the performance of tungsten in a fusion environment: a literature review Abernethy, R. G. Materials Science and Technology, Vol. 33, Issue 4 https://doi.org/10.1080/02670836.2016.1185260	journal	June 2016
Solid-solution hardening by point-like obstacles of different kinds Hiratani †, M.; Bulatov, V. V. Philosophical Magazine Letters, Vol. 84, Issue 7 https://doi.org/10.1080/09500830410001726969	journal	July 2004
Recent progress in understanding reactor pressure vessel steel embrittlement Odette, G. R.; Lucas, G. E. Radiation Effects and Defects in Solids, Vol. 144, Issue 1-4 https://doi.org/10.1080/10420159808229676	journal	June 1998
Multiscale modelling of nanomechanics and micromechanics: an overview Ghoniem†, Nasr M.; Busso, Esteban P.; Kioussis, Nicholas Philosophical Magazine, Vol. 83, Issue 31-34 https://doi.org/10.1080/14786430310001607388	journal	October 2003
Rates of diffusion controlled reactions for one-dimensionally-moving species in 3D space Huang, Shu; Marian, Jaime Philosophical Magazine, Vol. 99, Issue 20 https://doi.org/10.1080/14786435.2019.1635721	journal	June 2019
The damage and recovery of neutron irradiated tungsten Thompson, M. W. Philosophical Magazine, Vol. 5, Issue 51 https://doi.org/10.1080/14786436008235842	journal	March 1960
PHENIX U.S.-Japan Collaboration Investigation of Thermal and Mechanical Properties of Thermal Neutron–Shielded Irradiated Tungsten Garrison, Lauren M.; Katoh, Yutai; Geringer, Josina W. Fusion Science and Technology, Vol. 75, Issue 6 https://doi.org/10.1080/15361055.2019.1602390	journal	May 2019
FERMI: Fusion Energy Reactor Models Integrator Badalassi, V.; Sircar, A.; Solberg, J. M. Fusion Science and Technology, Vol. 79, Issue 3 https://doi.org/10.1080/15361055.2022.2151818	journal	March 2023
Cascade fragmentation: deviation from power law in primary radiation damage Sand, A. E.; Mason, D. R.; De Backer, A. Materials Research Letters, Vol. 5, Issue 5 https://doi.org/10.1080/21663831.2017.1294117	journal	February 2017
First-principles predictions of structural and magnetic phase stability in irradiated α -Fe Mansouri, Ebrahim; Olsson, Pär Materials Research Letters, Vol. 12, Issue 7 https://doi.org/10.1080/21663831.2024.2347305	journal	May 2024
Study and modelling of oxygen diffusion in YBa₂Cu₃O_7-deltaunder isothermal conditions Vázquez-Navarro, M. D.; Kursumovic, A.; Evetts, J. E. Superconductor Science and Technology, Vol. 12, Issue 12 https://doi.org/10.1088/0953-2048/12/12/320	journal	December 1999
Neutron irradiation of coated conductors Eisterer, M.; Fuger, R.; Chudy, M. Superconductor Science and Technology, Vol. 23, Issue 1 https://doi.org/10.1088/0953-2048/23/1/014009	journal	December 2009
Suitability of coated conductors for fusion magnets in view of their radiation response Prokopec, R.; Fischer, D. X.; Weber, H. W. Superconductor Science and Technology, Vol. 28, Issue 1 https://doi.org/10.1088/0953-2048/28/1/014005	journal	December 2014
Energetics of small hydrogen–vacancy clusters in bcc iron Hayward, Erin; Deo, Chaitanya Journal of Physics: Condensed Matter, Vol. 23, Issue 42 https://doi.org/10.1088/0953-8984/23/42/425402	journal	October 2011
Synergistic effects in hydrogen–helium bubbles Hayward, Erin; Deo, Chaitanya Journal of Physics: Condensed Matter, Vol. 24, Issue 26 https://doi.org/10.1088/0953-8984/24/26/265402	journal	June 2012
Elastic trapping of dislocation loops in cascades in ion-irradiated tungsten foils Mason, D. R.; Yi, X.; Kirk, M. A. Journal of Physics: Condensed Matter, Vol. 26, Issue 37 https://doi.org/10.1088/0953-8984/26/37/375701	journal	August 2014
Defect phenomena in superconducting oxides and analogous ceramic oxides Stoneham, A. M.; Smith, L. W. Journal of Physics: Condensed Matter, Vol. 3, Issue 3 https://doi.org/10.1088/0953-8984/3/3/001	journal	January 1991
Stability and mobility of rhenium and osmium in tungsten: first principles study Suzudo, T.; Yamaguchi, M.; Hasegawa, A. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 7 https://doi.org/10.1088/0965-0393/22/7/075006	journal	September 2014
An empirical potential for simulating vacancy clusters in tungsten Mason, D. R.; Nguyen-Manh, D.; Becquart, C. S. Journal of Physics: Condensed Matter, Vol. 29, Issue 50 https://doi.org/10.1088/1361-648X/aa9776	journal	November 2017
Collision cascades overlapping with self-interstitial defect clusters in Fe and W Byggmästar, J.; Granberg, F.; Sand, A. E. Journal of Physics: Condensed Matter, Vol. 31, Issue 24 https://doi.org/10.1088/1361-648X/ab0682	journal	April 2019
Radiation damage in tungsten from cascade overlap with voids and vacancy clusters Fellman, A.; Sand, A. E.; Byggmästar, J. Journal of Physics: Condensed Matter, Vol. 31, Issue 40 https://doi.org/10.1088/1361-648X/ab2ea4	journal	July 2019
Using first-principles calculations to predict the mechanical properties of transmuting tungsten under first wall fusion power-plant conditions Qian, Yichen; Gilbert, Mark R.; Dezerald, Lucile Journal of Physics: Condensed Matter, Vol. 33, Issue 34 https://doi.org/10.1088/1361-648X/ac08b8	journal	July 2021
An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten Mason, Daniel R.; Nguyen-Manh, Duc; Lindblad, Victor W. Journal of Physics: Condensed Matter, Vol. 35, Issue 49 https://doi.org/10.1088/1361-648X/acf25f	journal	September 2023
Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten Mason, D. R.; Sand, A. E.; Dudarev, S. L. Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 5 https://doi.org/10.1088/1361-651X/ab1a1e	journal	May 2019
The effect of fast neutron irradiation on the superconducting properties of REBCO coated conductors with and without artificial pinning centers Fischer, D. X.; Prokopec, R.; Emhofer, J. Superconductor Science and Technology, Vol. 31, Issue 4 https://doi.org/10.1088/1361-6668/aaadf2	journal	March 2018
In-situ measurements of the effect of radiation damage on the superconducting properties of coated conductors Iliffe, W.; Peng, N.; Brittles, G. Superconductor Science and Technology, Vol. 34, Issue 9 https://doi.org/10.1088/1361-6668/ac1523	journal	August 2021
Molecular dynamics simulations of radiation damage in YBa₂Cu₃O₇ Gray, R. L.; Rushton, M. J. D.; Murphy, S. T. Superconductor Science and Technology, Vol. 35, Issue 3 https://doi.org/10.1088/1361-6668/ac47dc	journal	February 2022
Expected radiation environment and damage for YBCO tapes in compact fusion reactors Torsello, D.; Gambino, D.; Gozzelino, L. Superconductor Science and Technology, Vol. 36, Issue 1 https://doi.org/10.1088/1361-6668/aca369	journal	December 2022
Study of high-temperature superconducting material radiation damage based on molecular dynamics under uniaxial strain Zheng, Ying; Zheng, Jinxing; Wang, Xudong Superconductor Science and Technology, Vol. 38, Issue 5 https://doi.org/10.1088/1361-6668/adc8e0	journal	April 2025
Roadmap for the investigation of irradiation effects in HTS for fusion Torsello, Daniele; Celentano, Giuseppe; Civale, Leonardo Superconductor Science and Technology, Vol. 38, Issue 5 https://doi.org/10.1088/1361-6668/adce40	journal	May 2025
Influence of helium on the evolution of irradiation-induced defects in tungsten: An object kinetic Monte Carlo simulation* Hou, Peng-Wei; Li, Yu-Hao; Li, Zhong-Zhu Chinese Physics B, Vol. 30, Issue 8 https://doi.org/10.1088/1674-1056/abf7ac	journal	August 2021
Activation, decay heat, and waste classification studies of the European DEMO concept Gilbert, M. R.; Eade, T.; Bachmann, C. Nuclear Fusion, Vol. 57, Issue 4 https://doi.org/10.1088/1741-4326/aa5bd7	journal	March 2017
Spatial heterogeneity of tungsten transmutation in a fusion device Gilbert, M. R.; Sublet, J. -Ch.; Dudarev, S. L. Nuclear Fusion, Vol. 57, Issue 4 https://doi.org/10.1088/1741-4326/aa5e2e	journal	March 2017
Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions Marian, Jaime; Becquart, Charlotte S.; Domain, Christophe Nuclear Fusion, Vol. 57, Issue 9 https://doi.org/10.1088/1741-4326/aa5e8d	journal	June 2017
Materials testing facilities and programmes for fission and ion implantation damage González de Vicente, S. M.; Boutard, J. -L.; Zinkle, S. J. Nuclear Fusion, Vol. 57, Issue 9 https://doi.org/10.1088/1741-4326/aa6a67	journal	June 2017
On the stability and mobility of di-vacancies in tungsten Heinola, K.; Djurabekova, F.; Ahlgren, T. Nuclear Fusion, Vol. 58, Issue 2 https://doi.org/10.1088/1741-4326/aa99ee	journal	December 2017
A multi-scale model for stresses, strains and swelling of reactor components under irradiation Dudarev, Sergei L.; Mason, Daniel R.; Tarleton, Edmund Nuclear Fusion, Vol. 58, Issue 12 https://doi.org/10.1088/1741-4326/aadb48	journal	September 2018
Volume and pressure of helium bubbles inside liquid Pb16Li. A molecular dynamics study Fraile, Alberto; Polcar, Tomas Nuclear Fusion, Vol. 60, Issue 4 https://doi.org/10.1088/1741-4326/ab73c2	journal	March 2020
An atom probe tomography and inventory calculation examination of second phase precipitates in neutron irradiated single crystal tungsten Edmondson, Philip D.; Gault, Baptiste; Gilbert, Mark R. Nuclear Fusion, Vol. 60, Issue 12 https://doi.org/10.1088/1741-4326/abb149	journal	September 2020
Waste expectations of fusion steels under current waste repository criteria Bailey, G. W.; Vilkhivskaya, O. V.; Gilbert, M. R. Nuclear Fusion, Vol. 61, Issue 3 https://doi.org/10.1088/1741-4326/abc933	journal	January 2021
Collaborative motion of helium and self-interstitial atoms enhanced self-healing efficiency of irradiation-induced defects in tungsten Ma, Fang-Fei; Hou, Peng-Wei; Li, Zhong-Zhu Nuclear Fusion, Vol. 61, Issue 10 https://doi.org/10.1088/1741-4326/ac2080	journal	September 2021
Macroscopic elastic stress and strain produced by irradiation Reali, Luca; Boleininger, Max; Gilbert, Mark R. Nuclear Fusion, Vol. 62, Issue 1 https://doi.org/10.1088/1741-4326/ac35d4	journal	December 2021
Dynamic investigations on hydrogen–helium interaction around the vacancy in BCC iron from ab-initio calculations Luo, Fengping; Huang, Jia; Liu, Qingyuan Nuclear Fusion, Vol. 63, Issue 4 https://doi.org/10.1088/1741-4326/acb4ab	journal	February 2023
Finite element models for radiation effects in nuclear fusion applications Reali, Luca; Dudarev, Sergei L. Nuclear Fusion, Vol. 64, Issue 5 https://doi.org/10.1088/1741-4326/ad2d81	journal	March 2024
Temperature-dependent electron–phonon coupling changes the damage cascades in neutron-irradiation molecular dynamics simulation in W Shin, Younggak; Kang, Keonwook; Lee, Byeongchan Nuclear Fusion, Vol. 64, Issue 10 https://doi.org/10.1088/1741-4326/ad64e7	journal	August 2024
Cluster dynamics modeling of hydrogen retention and desorption in tungsten with saturation and multi-trapping effect of sinks Chen, Xiaoru; Zhang, Yuanyuan; Wei, Liuming Nuclear Fusion, Vol. 64, Issue 9 https://doi.org/10.1088/1741-4326/ad6913	journal	August 2024
Mechanical model for a full fusion tokamak enabled by supercomputing Ellis, W. M. E.; Reali, L.; Davis, A. Nuclear Fusion, Vol. 65, Issue 3 https://doi.org/10.1088/1741-4326/adb443	journal	February 2025
DONES performance, experimental capabilities and perspectives Ibarra, A.; Królas, W.; Bernardi, D. Nuclear Fusion, Vol. 65, Issue 12 https://doi.org/10.1088/1741-4326/adcd86	journal	September 2025
A point defect model for YBa₂Cu₃O₇ from density functional theory Murphy, Samuel T. Journal of Physics Communications, Vol. 4, Issue 11 https://doi.org/10.1088/2399-6528/abc9a7	journal	November 2020
Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium Kimizuka, Hajime; Thomsen, Bo; Shiga, Motoyuki Journal of Physics: Energy, Vol. 4, Issue 3 https://doi.org/10.1088/2515-7655/ac7e6b	journal	July 2022
Nuclear data for fusion: inventory validation successes and future needs Gilbert, Mark R. Journal of Physics: Energy, Vol. 5, Issue 3 https://doi.org/10.1088/2515-7655/acd028	journal	May 2023
The MLIP package: Moment Tensor Potentials with MPI and Active Learning Novikov, Ivan S.; Gubaev, Konstantin; Podryabinkin, Evgeny Machine Learning: Science and Technology https://doi.org/10.1088/2632-2153/abc9fe	journal	November 2020
Data-driven prediction of thermoelastic and defect properties of Ti-V-Ta-W high-entropy alloys up to the melting point Wróbel, Jan S.; Zhong, Anruo; Goryaeva, Alexandra M. Physical Review B, Vol. 112, Issue 22 https://doi.org/10.1103/6xkw-m6s3	journal	December 2025
Intense γ -Photon and High-Energy Electron Production by Neutron Irradiation: Effects of Nuclear Excitations on Reactor Materials Reali, Luca; Gilbert, Mark R.; Boleininger, Max PRX Energy, Vol. 2, Issue 2 https://doi.org/10.1103/PRXEnergy.2.023008	journal	June 2023
Measurements of Equilibrium Vacancy Concentrations in Aluminum Simmons, R. O.; Balluffi, R. W. Physical Review, Vol. 117, Issue 1 https://doi.org/10.1103/PhysRev.117.52	journal	January 1960
Short-Range Order and Long-Range Order Parameters Cowley, J. M. Physical Review, Vol. 138, Issue 5A https://doi.org/10.1103/PhysRev.138.A1384	journal	May 1965
High-Temperature Recovery of Tungsten after Neutron Irradiation Keys, L. K.; Smith, J. P.; Moteff, J. Physical Review, Vol. 176, Issue 3 https://doi.org/10.1103/PhysRev.176.851	journal	December 1968
Anisotropic Diffusion of a Charged Tritium Interstitial in Li 2 Ti O 3 from First-Principles Calculations Shi, Yanli; Qi, Jianqi; Han, Yong Physical Review Applied, Vol. 10, Issue 2 https://doi.org/10.1103/PhysRevApplied.10.024021	journal	August 2018
Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects Kimizuka, Hajime; Ogata, Shigenobu; Shiga, Motoyuki Physical Review B, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRevB.100.024104	journal	July 2019
Phase stability and magnetic properties in fcc Fe-Cr-Mn-Ni alloys from first-principles modeling Fedorov, Mark; Wróbel, Jan S.; Fernández-Caballero, Antonio Physical Review B, Vol. 101, Issue 17 https://doi.org/10.1103/PhysRevB.101.174416	journal	May 2020
Phase stability under irradiation: Ballistic effects Martin, G. Physical Review B, Vol. 30, Issue 3 https://doi.org/10.1103/PhysRevB.30.1424	journal	August 1984
Enhanced critical magnetization currents due to fast neutron irradiation in single-crystal YBa2Cu3O7−δ Umezawa, A.; Crabtree, G. W.; Liu, J. Z. Physical Review B, Vol. 36, Issue 13, p. 7151-7154 https://doi.org/10.1103/PhysRevB.36.7151	journal	November 1987
Atomistic simulation of ionic and electronic defects in YBa2Cu3O7 Baetzold, Roger C. Physical Review B, Vol. 38, Issue 16 https://doi.org/10.1103/PhysRevB.38.11304	journal	December 1988
Interatomic potential, phonon spectrum, and molecular-dynamics simulation up to 1300 K inYBa2Cu3O7−δ Chaplot, S. L. Physical Review B, Vol. 42, Issue 4 https://doi.org/10.1103/PhysRevB.42.2149	journal	August 1990
Neutron-irradiation effects on critical current densities in single-crystalline YBa 2 Cu 3 O 7 − δ Sauerzopf, F. M.; Wiesinger, H. P.; Kritscha, W. Physical Review B, Vol. 43, Issue 4 https://doi.org/10.1103/PhysRevB.43.3091	journal	February 1991
Preferential radiation damage of the oxygen sublattice inYBa2Cu3O7: A molecular-dynamics simulation Cui, F. Z.; Xie, J.; Li, H. D. Physical Review B, Vol. 46, Issue 17 https://doi.org/10.1103/PhysRevB.46.11182	journal	November 1992
Molecular-dynamics study of oxygen diffusion inYBa2Cu3O6.91 Zhang, X.; Catlow, C. R. A. Physical Review B, Vol. 46, Issue 1 https://doi.org/10.1103/PhysRevB.46.457	journal	July 1992
Analysis of pinning effects inYBa2Cu3O7−δsingle crystals after fast neutron irradiation Sauerzopf, F. M.; Wiesinger, H. P.; Weber, H. W. Physical Review B, Vol. 51, Issue 9 https://doi.org/10.1103/PhysRevB.51.6002	journal	March 1995
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites Bellaiche, L.; Vanderbilt, David Physical Review B, Vol. 61, Issue 12 https://doi.org/10.1103/PhysRevB.61.7877	journal	March 2000
Ab initio study of helium in α − Fe : Dissolution, migration, and clustering with vacancies Fu, Chu-Chun; Willaime, F. Physical Review B, Vol. 72, Issue 6 https://doi.org/10.1103/PhysRevB.72.064117	journal	August 2005
Self-interstitial atom defects in bcc transition metals: Group-specific trends Nguyen-Manh, D.; Horsfield, A. P.; Dudarev, S. L. Physical Review B, Vol. 73, Issue 2 https://doi.org/10.1103/PhysRevB.73.020101	journal	January 2006
Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals Derlet, P. M.; Nguyen-Manh, D.; Dudarev, S. L. Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054107	journal	August 2007
Langevin model for real-time Brownian dynamics of interacting nanodefects in irradiated metals Dudarev, S. L.; Gilbert, M. R.; Arakawa, K. Physical Review B, Vol. 81, Issue 22 https://doi.org/10.1103/PhysRevB.81.224107	journal	June 2010
Phase stability, point defects, and elastic properties of W-V and W-Ta alloys Muzyk, M.; Nguyen-Manh, D.; Kurzydłowski, K. J. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104115	journal	September 2011
Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E. Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.132103	journal	October 2011
Interplay between hydrogen and vacancies in α -Fe Hayward, Erin; Fu, Chu-Chun Physical Review B, Vol. 87, Issue 17 https://doi.org/10.1103/PhysRevB.87.174103	journal	May 2013
On representing chemical environments Bartók, Albert P.; Kondor, Risi; Csányi, Gábor Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184115	journal	May 2013
Accuracy and transferability of Gaussian approximation potential models for tungsten Szlachta, Wojciech J.; Bartók, Albert P.; Csányi, Gábor Physical Review B, Vol. 90, Issue 10 https://doi.org/10.1103/PhysRevB.90.104108	journal	September 2014
Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys Wróbel, Jan S.; Nguyen-Manh, Duc; Lavrentiev, Mikhail Yu. Physical Review B, Vol. 91, Issue 2 https://doi.org/10.1103/PhysRevB.91.024108	journal	January 2015
Ab initio scaling laws for the formation energy of nanosized interstitial defect clusters in iron, tungsten, and vanadium Alexander, R.; Marinica, M. -C.; Proville, L. Physical Review B, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevB.94.024103	journal	July 2016
Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species Artrith, Nongnuch; Urban, Alexander; Ceder, Gerbrand Physical Review B, Vol. 96, Issue 1 https://doi.org/10.1103/PhysRevB.96.014112	journal	July 2017
Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals Li, Xiang-Guo; Hu, Chongze; Chen, Chi Physical Review B, Vol. 98, Issue 9 https://doi.org/10.1103/PhysRevB.98.094104	journal	September 2018
Kinetic activation-relaxation technique Béland, Laurent Karim; Brommer, Peter; El-Mellouhi, Fedwa Physical Review E, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevE.84.046704	journal	October 2011
Magnetic Bond-Order Potential for Iron Mrovec, M.; Nguyen-Manh, D.; Elsässer, C. Physical Review Letters, Vol. 106, Issue 24 https://doi.org/10.1103/PhysRevLett.106.246402	journal	June 2011
Irradiation-Induced Formation of Nanocrystallites with C 15 Laves Phase Structure in bcc Iron Marinica, M. -C.; Willaime, F.; Crocombette, J. -P. Physical Review Letters, Vol. 108, Issue 2 https://doi.org/10.1103/PhysRevLett.108.025501	journal	January 2012
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics Zhang, Linfeng; Han, Jiequn; Wang, Han Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/PhysRevLett.120.143001	journal	April 2018
Observation of Transient and Asymptotic Driven Structural States of Tungsten Exposed to Radiation Mason, Daniel R.; Das, Suchandrima; Derlet, Peter M. Physical Review Letters, Vol. 125, Issue 22 https://doi.org/10.1103/PhysRevLett.125.225503	journal	November 2020
Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors Swinburne, Thomas D. Physical Review Letters, Vol. 131, Issue 23 https://doi.org/10.1103/PhysRevLett.131.236101	journal	December 2023
Quantum simulation of hydrogen in metals Gillan, M. J. Physical Review Letters, Vol. 58, Issue 6 https://doi.org/10.1103/PhysRevLett.58.563	journal	February 1987
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Behler, Jörg; Parrinello, Michele Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/PhysRevLett.98.146401	journal	April 2007
Progress in Digital Twin Development of Virtual Tokamak Platform Kwon, Jae-Min; Lee, Chanyoung; Rhee, Tongnyeol IEEE Transactions on Plasma Science, Vol. 52, Issue 9 https://doi.org/10.1109/TPS.2024.3390159	journal	September 2024
Outstanding radiation resistance of tungsten-based high-entropy alloys El-Atwani, O.; Li, N.; Li, M. Science Advances, Vol. 5, Issue 3 https://doi.org/10.1126/sciadv.aav2002	journal	March 2019
Revealing hidden defects through stored energy measurements of radiation damage Hirst, Charles A.; Granberg, Fredric; Kombaiah, Boopathy Science Advances, Vol. 8, Issue 31 https://doi.org/10.1126/sciadv.abn2733	journal	August 2022
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials Shapeev, Alexander V. Multiscale Modeling & Simulation, Vol. 14, Issue 3 https://doi.org/10.1137/15M1054183	journal	January 2016
Dislocation Movement Through Random Arrays of Obstacles Foreman, A. J. E.; Makin, M. J. Canadian Journal of Physics, Vol. 45, Issue 2 https://doi.org/10.1139/p67-044	journal	February 1967
The joint evaluated fission and fusion nuclear data library, JEFF-3.3 Plompen, A. J. M.; Cabellos, O.; De Saint Jean, C. The European Physical Journal A, Vol. 56, Issue 7 https://doi.org/10.1140/epja/s10050-020-00141-9	journal	July 2020
Density Functional Theory Models for Radiation Damage Dudarev, S. L. Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121626	journal	July 2013
SUSD3D Computer Code as Part of the XSUN-2017 Windows Interface Environment for Deterministic Radiation Transport and Cross-Section Sensitivity-Uncertainty Analysis Kodeli, Ivan A.; Slavič, Slavko Science and Technology of Nuclear Installations, Vol. 2017 https://doi.org/10.1155/2017/1264736	journal	January 2017
Subcascade formation and defect cluster size scaling in high-energy collision events in metals De Backer, A.; Sand, A. E.; Nordlund, K. EPL (Europhysics Letters), Vol. 115, Issue 2 https://doi.org/10.1209/0295-5075/115/26001	journal	July 2016
Vacancy and Substitution Defects of β-Li ₂ TiO ₃ Prepared by Hydrothermal Method Yu, Cheng-Long; Gao, Dan-Peng; Yanagisawa, Kazumichi Chemistry Letters, Vol. 43, Issue 3 https://doi.org/10.1246/cl.130951	journal	March 2014
Microstructure Development in Neutron Irradiated Tungsten Alloys Tanno, Takashi; Fukuda, Makoto; Nogami, Shuhei MATERIALS TRANSACTIONS, Vol. 52, Issue 7 https://doi.org/10.2320/matertrans.MBW201025	journal	January 2011
Effects of Re Content and Fabrication Process on Microstructural Changes and Hardening in Neutron Irradiated Tungsten Fukuda, Makoto; Tanno, Takashi; Nogami, Shuhei MATERIALS TRANSACTIONS, Vol. 53, Issue 12 https://doi.org/10.2320/matertrans.MBW201110	journal	January 2012
Microstructure, electrical resistivity, and tensile properties of neutron-irradiated Cu–Cr–Nb–Zr Perrin, Alice; Hamaguchi, Dai; Geringer, Josina W. Frontiers in Nuclear Engineering, Vol. 3 https://doi.org/10.3389/fnuen.2024.1486694	journal	November 2024
Configurational Entropy in Multicomponent Alloys: Matrix Formulation from Ab Initio Based Hamiltonian and Application to the FCC Cr-Fe-Mn-Ni System Fernández-Caballero, Antonio; Fedorov, Mark; Wróbel, Jan Entropy, Vol. 21, Issue 1 https://doi.org/10.3390/e21010068	journal	January 2019
Atomistic Simulations of the Defect Chemistry and Self-Diffusion of Li-ion in LiAlO2 Kuganathan, N.; Dark, J.; Sgourou, E. N. Energies, Vol. 12, Issue 15 https://doi.org/10.3390/en12152895	journal	July 2019
Defect Properties and Lithium Incorporation in Li2ZrO3 Rex, Kobiny Antony; Iyngaran, Poobalasuntharam; Kuganathan, Navaratnarajah Energies, Vol. 14, Issue 13 https://doi.org/10.3390/en14133963	journal	July 2021
The European DEMO Helium Cooled Pebble Bed Breeding Blanket: Design Status at the Conclusion of the Pre-Concept Design Phase Zhou, Guangming; Hernández, Francisco A.; Pereslavtsev, Pavel Energies, Vol. 16, Issue 14 https://doi.org/10.3390/en16145377	journal	July 2023
Composition Stability and Cr-Rich Phase Formation in W-Cr-Y and W-Cr-Ti Smart Alloys Sobieraj, Damian; Wróbel, Jan S.; Gilbert, Mark R. Metals, Vol. 11, Issue 5 https://doi.org/10.3390/met11050743	journal	April 2021
Advanced Self-Passivating Alloys for an Application under Extreme Conditions Litnovsky, Andrey; Klein, Felix; Tan, Xiaoyue Metals, Vol. 11, Issue 8 https://doi.org/10.3390/met11081255	journal	August 2021
Effect of Yttrium and Yttria Addition in Self-Passivating WCr SMART Material for First-Wall Application in a Fusion Power Plant Chen, Jie; Tejado, Elena; Rasiński, Marcin Metals, Vol. 14, Issue 9 https://doi.org/10.3390/met14091092	journal	September 2024
A First-Principles Study of the Structural and Thermo-Mechanical Properties of Tungsten-Based Plasma-Facing Materials Peng, Jie; Qian, Yichen; Cereceda, David Metals, Vol. 14, Issue 10 https://doi.org/10.3390/met14101197	journal	October 2024
Deep Potential: A General Representation of a Many-Body Potential Energy Surface Han, Jiequn; Zhang, Linfeng; Car, Roberto Communications in Computational Physics, Vol. 23, Issue 3 https://doi.org/10.4208/cicp.OA-2017-0213	journal	January 2018

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