A tungsten-rhenium interatomic potential for point defect studies

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

doi:10.1063/1.5030113

Title: A tungsten-rhenium interatomic potential for point defect studies

Journal Article · Mon May 28 00:00:00 EDT 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5030113· OSTI ID:1439683

^[1]; Gao, Ning ^[2];

^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Chinese Academy of Sciences (CAS), Lanzhou (China)

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1439683

Alternate ID(s):: OSTI ID: 1438284

Report Number(s):: PNNL-SA-132893; AT2030110; TRN: US1900632

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 20; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 16 works

Citation information provided by
Web of Science

References (90)

Embedded atom method potentials for Ce-Ni binary alloy Lei, Yawei; Sun, Xiaorui; Zhou, Rulong Computational Materials Science, Vol. 150 https://doi.org/10.1016/j.commatsci.2018.03.060	journal	July 2018
Effects of Transmutation Elements on Neutron Irradiation Hardening of Tungsten Tanno, Takashi; Hasegawa, Akira; He, Jian-Chao MATERIALS TRANSACTIONS, Vol. 48, Issue 9 https://doi.org/10.2320/matertrans.MAW200722	journal	January 2007
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
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
Simulation of cascades in tungsten–helium Juslin, N.; Jansson, V.; Nordlund, K. Philosophical Magazine, Vol. 90, Issue 26 https://doi.org/10.1080/14786435.2010.492248	journal	September 2010
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
Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics Burnham, Christian J.; Futera, Zdenek; English, Niall J. The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.4999909	journal	March 2018
Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe Gordon, P. A.; Neeraj, T.; Mendelev, M. I. Philosophical Magazine, Vol. 91, Issue 30 https://doi.org/10.1080/14786435.2011.597947	journal	August 2011
First-principles calculations of transition metal–solute interactions with point defects in tungsten Kong, Xiang-Shan; Wu, Xuebang; You, Yu-Wei Acta Materialia, Vol. 66 https://doi.org/10.1016/j.actamat.2013.11.044	journal	March 2014
Classical interaction potentials for diverse materials from ab initio data: a review of potfit Brommer, Peter; Kiselev, Alexander; Schopf, Daniel Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 7 https://doi.org/10.1088/0965-0393/23/7/074002	journal	September 2015
Modelling radiation effects using the ab-initio based tungsten and vanadium potentials Björkas, C.; Nordlund, K.; Dudarev, S. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 267, Issue 18 https://doi.org/10.1016/j.nimb.2009.06.123	journal	September 2009
New interatomic potentials of W, Re and W-Re alloy for radiation defects Chen, Yangchun; Li, Yu-Hao; Gao, Ning Journal of Nuclear Materials, Vol. 502 https://doi.org/10.1016/j.jnucmat.2018.01.059	journal	April 2018
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
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
Transmutation and Phase Stability of Tungsten Armor in Fusion Power Plants Cottrell, G. A.; Pampin, R.; Taylor, N. P. Fusion Science and Technology, Vol. 50, Issue 1 https://doi.org/10.13182/FST06-A1224	journal	July 2006
A first-principles investigation of interstitial defects in dilute tungsten alloys Gharaee, Leili; Erhart, Paul Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.09.003	journal	December 2015
Calculations of single-crystal elastic constants made simple Yu, R.; Zhu, J.; Ye, H. Q. Computer Physics Communications, Vol. 181, Issue 3 https://doi.org/10.1016/j.cpc.2009.11.017	journal	March 2010
Elastic Constants of Rhenium Single Crystals in the Temperature Range 4.2°–298°K Shepard, M. L.; Smith, J. F. Journal of Applied Physics, Vol. 36, Issue 4 https://doi.org/10.1063/1.1714327	journal	April 1965
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Optimization of interatomic potential for Si/SiO2 system based on force matching Umeno, Yoshitaka; Kitamura, Takayuki; Date, Kazuyuki Computational Materials Science, Vol. 25, Issue 3 https://doi.org/10.1016/S0927-0256(02)00322-1	journal	November 2002
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Potfit: effective potentials from ab initio data Brommer, Peter; Gähler, Franz Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3 https://doi.org/10.1088/0965-0393/15/3/008	journal	March 2007
Revealing the Mechanism of Sodium Diffusion in Na _x FePO ₄ Using an Improved Force Field Bonilla, Mauricio R.; Lozano, Ariel; Escribano, Bruno The Journal of Physical Chemistry C, Vol. 122, Issue 15 https://doi.org/10.1021/acs.jpcc.8b00230	journal	March 2018
Hydrogen interaction with point defects in tungsten Heinola, K.; Ahlgren, T.; Nordlund, K. Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094102	journal	September 2010
A simple empirical N -body potential for transition metals Finnis, M. W.; Sinclair, J. E. Philosophical Magazine A, Vol. 50, Issue 1 https://doi.org/10.1080/01418618408244210	journal	July 1984
Bond-order potential for point and extended defect simulations in tungsten Ahlgren, T.; Heinola, K.; Juslin, N. Journal of Applied Physics, Vol. 107, Issue 3 https://doi.org/10.1063/1.3298466	journal	February 2010
Quantum effect on thermally activated glide of dislocations Proville, Laurent; Rodney, David; Marinica, Mihai-Cosmin Nature Materials, Vol. 11, Issue 10 https://doi.org/10.1038/nmat3401	journal	August 2012
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
Atomistic simulation of Si-Au melt crystallization with novel interatomic potential Starikov, S. V.; Lopanitsyna, N. Yu.; Smirnova, D. E. Computational Materials Science, Vol. 142 https://doi.org/10.1016/j.commatsci.2017.09.054	journal	February 2018
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
Cascade morphology transition in bcc metals Setyawan, Wahyu; Selby, Aaron P.; Juslin, Niklas Journal of Physics: Condensed Matter, Vol. 27, Issue 22 https://doi.org/10.1088/0953-8984/27/22/225402	journal	May 2015
An atomistic model of MgSiO3 perovskite and post-perovskite phases Pinilla, C.; Acuña-Rojas, M.; Seriani, N. Computational Materials Science, Vol. 126 https://doi.org/10.1016/j.commatsci.2016.09.032	journal	January 2017
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
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
Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys Ehemann, Robert C.; Wilkins, John W. Physical Review B, Vol. 96, Issue 18 https://doi.org/10.1103/PhysRevB.96.184105	journal	November 2017
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
Defect evolution in single crystalline tungsten following low temperature and low dose neutron irradiation Hu, Xunxiang; Koyanagi, Takaaki; Fukuda, Makoto Journal of Nuclear Materials, Vol. 470 https://doi.org/10.1016/j.jnucmat.2015.12.040	journal	March 2016
Interatomic potentials for simulation of He bubble formation in W Juslin, N.; Wirth, B. D. Journal of Nuclear Materials, Vol. 432, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.07.023	journal	January 2013
Effect of Rhenium on the Dislocation Core Structure in Tungsten Romaner, Lorenz; Ambrosch-Draxl, Claudia; Pippan, Reinhard Physical Review Letters, Vol. 104, Issue 19 https://doi.org/10.1103/PhysRevLett.104.195503	journal	May 2010
Force-based many-body interatomic potential for ZrC Li, Ju; Liao, Dongyi; Yip, Sidney Journal of Applied Physics, Vol. 93, Issue 11 https://doi.org/10.1063/1.1567819	journal	June 2003
European DEMO design strategy and consequences for materials Federici, G.; Biel, W.; Gilbert, M. R. Nuclear Fusion, Vol. 57, Issue 9 https://doi.org/10.1088/1741-4326/57/9/092002	journal	June 2017
Recent progress in research on tungsten materials for nuclear fusion applications in Europe Rieth, M.; Dudarev, S. L.; Gonzalez de Vicente, S. M. Journal of Nuclear Materials, Vol. 432, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.08.018	journal	January 2013
Recent US activities on advanced He-cooled W-alloy divertor concepts for fusion power plants Tillack, M. S.; Raffray, A. R.; Wang, X. R. Fusion Engineering and Design, Vol. 86, Issue 1 https://doi.org/10.1016/j.fusengdes.2010.08.015	journal	January 2011
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
Effect of pressure and temperature on the lattice parameters of rhenium Liu, Lin-Gun; Takahashi, Taro; Bassett, William A. Journal of Physics and Chemistry of Solids, Vol. 31, Issue 6 https://doi.org/10.1016/0022-3697(70)90138-1	journal	June 1970
Beyond the local-density approximation in calculations of ground-state electronic properties Langreth, David C.; Mehl, M. J. Physical Review B, Vol. 28, Issue 4 https://doi.org/10.1103/PhysRevB.28.1809	journal	August 1983
Neutron irradiation effects on tungsten materials Hasegawa, Akira; Fukuda, Makoto; Nogami, Shuhei Fusion Engineering and Design, Vol. 89, Issue 7-8 https://doi.org/10.1016/j.fusengdes.2014.04.035	journal	October 2014
Migration of rhenium and osmium interstitials in tungsten Suzudo, Tomoaki; Yamaguchi, Masatake; Hasegawa, Akira Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.05.051	journal	December 2015
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
Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties Starikov, S. V.; Kolotova, L. N.; Kuksin, A. Yu. Journal of Nuclear Materials, Vol. 499 https://doi.org/10.1016/j.jnucmat.2017.11.047	journal	February 2018
Irradiation hardening of pure tungsten exposed to neutron irradiation Hu, Xunxiang; Koyanagi, Takaaki; Fukuda, Makoto Journal of Nuclear Materials, Vol. 480 https://doi.org/10.1016/j.jnucmat.2016.08.024	journal	November 2016
Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals Ventelon, Lisa; Willaime, F.; Fu, Chu-Chun Journal of Nuclear Materials, Vol. 425, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.08.024	journal	June 2012
Molecular dynamics simulation of radiation damage in bcc tungsten Fikar, J.; Schäublin, R. Journal of Nuclear Materials, Vol. 386-388 https://doi.org/10.1016/j.jnucmat.2008.12.068	journal	April 2009
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Recent progress in R&D on tungsten alloys for divertor structural and plasma facing materials Wurster, S.; Baluc, N.; Battabyal, M. Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.02.074	journal	November 2013
Interatomic potential to study plastic deformation in tungsten-rhenium alloys Bonny, G.; Bakaev, A.; Terentyev, D. Journal of Applied Physics, Vol. 121, Issue 16 https://doi.org/10.1063/1.4982361	journal	April 2017
Development of advanced high heat flux and plasma-facing materials Linsmeier, Ch.; Rieth, M.; Aktaa, J. Nuclear Fusion, Vol. 57, Issue 9 https://doi.org/10.1088/1741-4326/aa6f71	journal	June 2017
An improved N -body semi-empirical model for body-centred cubic transition metals Ackland, G. J.; Thetford, R. Philosophical Magazine A, Vol. 56, Issue 1 https://doi.org/10.1080/01418618708204464	journal	July 1987
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method Ercolessi, F.; Adams, J. B. Europhysics Letters (EPL), Vol. 26, Issue 8 https://doi.org/10.1209/0295-5075/26/8/005	journal	June 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions Koziol, Lucas; Fried, Laurence E.; Goldman, Nir Journal of Chemical Theory and Computation, Vol. 13, Issue 1 https://doi.org/10.1021/acs.jctc.6b00707	journal	December 2016
Neutron-induced transmutation effects in W and W-alloys in a fusion environment Gilbert, M. R.; Sublet, J. -Ch. Nuclear Fusion, Vol. 51, Issue 4 https://doi.org/10.1088/0029-5515/51/4/043005	journal	March 2011
Development of Xe and Kr empirical potentials for CeO ₂ , ThO ₂ , UO ₂ and PuO ₂ , combining DFT with high temperature MD Cooper, M. W. D.; Kuganathan, N.; Burr, P. A. Journal of Physics: Condensed Matter, Vol. 28, Issue 40 https://doi.org/10.1088/0953-8984/28/40/405401	journal	August 2016
Interatomic potentials for modelling radiation defects and dislocations in tungsten Marinica, M-C; Ventelon, Lisa; Gilbert, M. R. Journal of Physics: Condensed Matter, Vol. 25, Issue 39 https://doi.org/10.1088/0953-8984/25/39/395502	journal	September 2013
Many-body central force potentials for tungsten Bonny, G.; Terentyev, D.; Bakaev, A. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 5 https://doi.org/10.1088/0965-0393/22/5/053001	journal	June 2014
Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model Becquart, C. S.; Domain, C.; Sarkar, U. Journal of Nuclear Materials, Vol. 403, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2010.06.003	journal	August 2010
A modified W–W interatomic potential based on ab initio calculations Wang, J.; Zhou, Y. L.; Li, M. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 1 https://doi.org/10.1088/0965-0393/22/1/015004	journal	December 2013
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals Daw, Murray S.; Baskes, M. I. Physical Review Letters, Vol. 50, Issue 17 https://doi.org/10.1103/PhysRevLett.50.1285	journal	April 1983
First principles study of foreign interstitial atom (carbon, nitrogen) interactions with intrinsic defects in tungsten Kong, Xiang-Shan; You, Yu-Wei; Song, Chi Journal of Nuclear Materials, Vol. 430, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.07.008	journal	November 2012
Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations Huang, Chen-Hsi; Gharaee, Leili; Zhao, Yue Physical Review B, Vol. 96, Issue 9 https://doi.org/10.1103/PhysRevB.96.094108	journal	September 2017
First principles calculations of the σ and χ phases in the Mo–Re and W–Re systems Crivello, J-C; Joubert, J-M Journal of Physics: Condensed Matter, Vol. 22, Issue 3 https://doi.org/10.1088/0953-8984/22/3/035402	journal	December 2009
Computer simulation of displacement cascades in tungsten with modified F–S type potential Fu, Baoqin; Xu, Ben; Lai, Wensheng Journal of Nuclear Materials, Vol. 441, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.05.025	journal	October 2013
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
Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten Sand, A. E.; Dequeker, J.; Becquart, C. S. Journal of Nuclear Materials, Vol. 470 https://doi.org/10.1016/j.jnucmat.2015.12.012	journal	March 2016
The role of interstitial binding in radiation induced segregation in W-Re alloys Gharaee, Leili; Marian, Jaime; Erhart, Paul Journal of Applied Physics, Vol. 120, Issue 2 https://doi.org/10.1063/1.4956377	journal	July 2016
Suppression of radiation-induced point defects by rhenium and osmium interstitials in tungsten Suzudo, Tomoaki; Hasegawa, Akira Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep36738	journal	November 2016
Transmutation of Mo, Re, W, Hf, and V in various irradiation test facilities and STARFIRE Greenwood, L. R.; Garner, F. A. Journal of Nuclear Materials, Vol. 212-215 https://doi.org/10.1016/0022-3115(94)90136-8	journal	September 1994
ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon Lindsey, Rebecca K.; Fried, Laurence E.; Goldman, Nir Journal of Chemical Theory and Computation, Vol. 13, Issue 12 https://doi.org/10.1021/acs.jctc.7b00867	journal	November 2017
Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach Huang, I-Shou; Tsai, Ming-Kang The Journal of Physical Chemistry A, Vol. 122, Issue 19 https://doi.org/10.1021/acs.jpca.7b12726	journal	April 2018
An interatomic potential for simulation of Zr-Nb system Smirnova, D. E.; Starikov, S. V. Computational Materials Science, Vol. 129 https://doi.org/10.1016/j.commatsci.2016.12.016	journal	March 2017
Screw dislocation mobility in BCC metals: the role of the compact core on double-kink nucleation Gordon, P. A.; Neeraj, T.; Li, Y. Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 8 https://doi.org/10.1088/0965-0393/18/8/085008	journal	November 2010
The influence of transition metal solutes on the dislocation core structure and values of the Peierls stress and barrier in tungsten Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E. Journal of Physics: Condensed Matter, Vol. 25, Issue 2 https://doi.org/10.1088/0953-8984/25/2/025403	journal	November 2012
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Cascade fragmentation: deviation from power law in primary radiation damage Sand, A. E.; Mason, D. R.; Backer, A. De Taylor & Francis https://doi.org/10.6084/m9.figshare.5113900.v1	text	January 2017
Cascade fragmentation: deviation from power law in primary radiation damage Sand, A. E.; Mason, D. R.; Backer, A. De Taylor & Francis https://doi.org/10.6084/m9.figshare.5113900	text	January 2017
Classical interaction potentials for diverse materials from ab initio data: a review of potfit Brommer, Peter; Kiselev, Alexander; Schopf, Daniel arXiv https://doi.org/10.48550/arxiv.1411.5934	text	January 2014
Cascade morphology transition in bcc metals Setyawan, Wahyu; Selby, Aaron P.; Juslin, Niklas arXiv https://doi.org/10.48550/arxiv.1412.7452	text	January 2014
The role of interstitial binding in radiation induced segregation in W-Re alloys Gharaee, Leili; Marian, Jaime; Erhart, Paul arXiv https://doi.org/10.48550/arxiv.1607.00230	text	January 2016
Interatomic potentials from first-principles calculations: the force-matching method Ercolessi, Furio; Adams, James B. arXiv https://doi.org/10.48550/arxiv.cond-mat/9306054	text	January 1993
Development of advanced high heat flux and plasma-facing materials Linsmeier, Ch; Rieth, M.; Aktaa, J. Karlsruhe https://doi.org/10.5445/ir/1000078004	text	January 2017

Cited By (1)

Assessment of hardening due to non-coherent precipitates in tungsten-rhenium alloys at the atomic scale Bonny, G.; Bakaev, A.; Terentyev, D. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-52521-x	journal	November 2019

Figures / Tables (13)

Similar Records

DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS

Book · Thu Sep 01 00:00:00 EDT 2016 · OSTI ID:1439683

Setyawan, Wahyu; Nandipati, Giridhar; Kurtz, Richard J.

A new Fe–He interatomic potential based on ab initio calculations in α-Fe

Journal Article · Tue Nov 01 00:00:00 EDT 2011 · Journal of Nuclear Materials · OSTI ID:1439683

Gao, F.; Deng, Huiqiu; Heinisch, H. L.; +1 more

Implementation of a Fe-He Three-body Interatomic Potential

Journal Article · Fri Jan 01 00:00:00 EST 2010 · Philosophical Magazine · OSTI ID:1439683

Stoller, Roger E; Golubov, Stanislav I; Kamenski, Paul J; +2 more

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
tungsten-rhenium interatomic potential
point defects
rhenium dumbbell migration
density functional theory
tungsten-rhenium intermetallic phases
fusion materials