A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

Paul, Shiddartha; Schwen, Daniel; Short, Michael P.; Momeni, Kasra

doi:10.3390/ma16072825

Title: A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

Journal Article · Sat Apr 01 00:00:00 EDT 2023 · Materials

DOI:https://doi.org/10.3390/ma16072825· OSTI ID:1968068

Paul, Shiddartha;

; Short, Michael P.;

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AR0001066

OSTI ID:: 1968068

Journal Information:: Materials, Journal Name: Materials Vol. 16 Journal Issue: 7; ISSN 1996-1944

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

References (112)

Materials design data for fusion reactors Tavassoli, A. A. F. Journal of Nuclear Materials, Vol. 258-263 https://doi.org/10.1016/S0022-3115(98)00080-4	journal	October 1998
Introducing Structural Approximation Method for Modeling Nanostructures Momeni, Kasra; Alasty, Aria Journal of Computational and Theoretical Nanoscience, Vol. 7, Issue 2 https://doi.org/10.1166/jctn.2010.1377	journal	February 2010
Recent Developments in Irradiation-Resistant Steels Odette, G. R.; Alinger, M. J.; Wirth, B. D. Annual Review of Materials Research, Vol. 38, Issue 1, p. 471-503 https://doi.org/10.1146/annurev.matsci.38.060407.130315	journal	August 2008
Electromechanical properties of 1D ZnO nanostructures: nanopiezotronics building blocks, surface and size-scale effects Momeni, Kasra; Attariani, Hamed Phys. Chem. Chem. Phys., Vol. 16, Issue 10 https://doi.org/10.1039/C3CP54456G	journal	January 2014
Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method Etesami, S. Alireza; Asadi, Ebrahim Journal of Physics and Chemistry of Solids, Vol. 112 https://doi.org/10.1016/j.jpcs.2017.09.001	journal	January 2018
Nanocomposite electrical generator based on piezoelectric zinc oxide nanowires Momeni, K.; Odegard, G. M.; Yassar, R. S. Journal of Applied Physics, Vol. 108, Issue 11 https://doi.org/10.1063/1.3517095	journal	December 2010
Modeling and simulation of nuclear fuel materials Devanathan, Ram; Van Brutzel, Laurent; Chartier, Alain Energy & Environmental Science, Vol. 3, Issue 10 https://doi.org/10.1039/c0ee00028k	journal	January 2010
Thermodynamic Assessments of the Fe-Si-Cr and Fe-Si-Mg Systems Cui, Senlin; Jung, In-Ho Metallurgical and Materials Transactions A, Vol. 48, Issue 9 https://doi.org/10.1007/s11661-017-4163-1	journal	June 2017
In situ observation of size-scale effects on the mechanical properties of ZnO nanowires Asthana, A.; Momeni, K.; Prasad, A. Nanotechnology, Vol. 22, Issue 26 https://doi.org/10.1088/0957-4484/22/26/265712	journal	May 2011
A Phase-Field Model for In-Space Manufacturing of Binary Alloys Ghosh, Manoj; Hendy, Muhannad; Raush, Jonathan Materials, Vol. 16, Issue 1 https://doi.org/10.3390/ma16010383	journal	December 2022
Nanoscale serration characteristics of additively manufactured superalloys Rowe, Russell A.; Tajyar, Ali; Munther, Michael Journal of Alloys and Compounds, Vol. 854 https://doi.org/10.1016/j.jallcom.2020.156723	journal	February 2021
Effect of Irradiation on Ni-Inconel/Incoloy Heterostructures in Multimetallic Layered Composites Paul, Shiddartha; Schwen, Daniel; Short, Michael P. Journal of Nuclear Materials, Vol. 547 https://doi.org/10.1016/j.jnucmat.2021.152778	journal	April 2021
Insoluble anodes used in hydrometallurgy Ivanov, I.; Stefanov, Y.; Noncheva, Z. Hydrometallurgy, Vol. 57, Issue 2 https://doi.org/10.1016/S0304-386X(00)00097-9	journal	September 2000
Behavior of the Steel T91 under Multi Axial Loading in Contact with Liquid and Solid Pb Di Gabriele, Fosca; Hojna, Anna; Chocholousek, Michal Metals, Vol. 7, Issue 9 https://doi.org/10.3390/met7090342	journal	September 2017
Enhanced mechanical properties of ZnO nanowire-reinforced nanocomposites: a size-scale effect Momeni, Kasra Acta Mechanica, Vol. 225, Issue 9 https://doi.org/10.1007/s00707-014-1086-4	journal	February 2014
Atomic Defects Influenced Mechanics of II–VI Nanocrystals Ghosh, Moumita; Ghosh, Siddharth; Attariani, Hamed Nano Letters, Vol. 16, Issue 10 https://doi.org/10.1021/acs.nanolett.6b00571	journal	September 2016
Effect of differently oriented interlayer phases on the radiation damage of Inconel-Ni multimetallic layered composite Paul, Shiddartha; Schwen, Daniel; Short, Michael P. Journal of Alloys and Compounds, Vol. 915 https://doi.org/10.1016/j.jallcom.2022.165432	journal	September 2022
Structural inhomogeneity and piezoelectric enhancement in ZnO nanobelts Momeni, Kasra; Asthana, Anjana; Prasad, Abhishek Applied Physics A, Vol. 109, Issue 1 https://doi.org/10.1007/s00339-012-7081-5	journal	July 2012
Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy Bonny, G.; Castin, N.; Terentyev, D. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 8 https://doi.org/10.1088/0965-0393/21/8/085004	journal	October 2013
Corrosion behavior of Fe–Cr–Si alloys in simulated PWR primary water environment Qiang, Rui; Leong, Amanda; Zhang, Jinsuo Journal of Nuclear Materials, Vol. 526 https://doi.org/10.1016/j.jnucmat.2019.07.035	journal	December 2019
Modelling of advanced structural materials for GEN IV reactors Samaras, M.; Hoffelner, W.; Victoria, M. Journal of Nuclear Materials, Vol. 371, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2007.05.026	journal	September 2007
The Strong Influence of Internal Stresses on the Nucleation of a Nanosized, Deeply Undercooled Melt at a Solid–Solid Phase Interface Momeni, Kasra; Levitas, Valery I.; Warren, James A. Nano Letters, Vol. 15, Issue 4 https://doi.org/10.1021/nl504380c	journal	March 2015
Improved modified embedded-atom method potentials for gold and silicon Ryu, Seunghwa; Weinberger, Christopher R.; Baskes, Michael I. Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 7 https://doi.org/10.1088/0965-0393/17/7/075008	journal	August 2009
Shear-induced diamondization of multilayer graphene structures: A computational study Paul, Shiddartha; Momeni, Kasra; Levitas, Valery I. Carbon, Vol. 167 https://doi.org/10.1016/j.carbon.2020.05.038	journal	October 2020
Elastic anomalies in Fe–Cr alloys Zhang, Hualei; Wang, Guisheng; Punkkinen, Marko P. J. Journal of Physics: Condensed Matter, Vol. 25, Issue 19 https://doi.org/10.1088/0953-8984/25/19/195501	journal	April 2013
New empirical approach for the structure and energy of covalent systems Tersoff, J. Physical Review B, Vol. 37, Issue 12 https://doi.org/10.1103/PhysRevB.37.6991	journal	April 1988
A phase-field approach to solid–solid phase transformations via intermediate interfacial phases under stress tensor Momeni, Kasra; Levitas, Valery I. International Journal of Solids and Structures, Vol. 71 https://doi.org/10.1016/j.ijsolstr.2015.05.027	journal	October 2015
Local structural evolution of Fe ₅₄ C ₁₈ Cr ₁₆ Mo ₁₂ bulk metallic glass during tensile deformation and a temperature elevation process: a molecular dynamics study Chen, Hui-Lung; Su, Chia-Hao; Ju, Shin-Pon RSC Advances, Vol. 5, Issue 126 https://doi.org/10.1039/C5RA18168B	journal	January 2015
A multiscale insight into the growth of h-BN: effect of the enclosure Ji, Yanzhou; Momeni, Kasra; Chen, Long-Qing 2D Materials, Vol. 8, Issue 3 https://doi.org/10.1088/2053-1583/abfcaa	journal	May 2021
Elastic Constants of Single‐Crystal Mo and W between 77° and 500°K Bolef, D. I.; De Klerk, J. Journal of Applied Physics, Vol. 33, Issue 7 https://doi.org/10.1063/1.1728952	journal	July 1962
Methods of conjugate gradients for solving linear systems Hestenes, M. R.; Stiefel, E. Journal of Research of the National Bureau of Standards, Vol. 49, Issue 6 https://doi.org/10.6028/jres.049.044	journal	December 1952
Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study Choi, Won-Mi; Jo, Yong Hee; Sohn, Seok Su npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-017-0060-9	journal	January 2018
Development of new interatomic potentials appropriate for crystalline and liquid iron Mendelev, M. I.; Han, S.; Srolovitz, D. J. Philosophical Magazine, Vol. 83, Issue 35 https://doi.org/10.1080/14786430310001613264	journal	December 2003
A Study on the Structure-Piezoresponse Property of a ZnO Nanobelt by In Situ Transmission Electron Microscopy Asthana, A.; Momeni, K.; Prasad, A. Microscopy and Microanalysis, Vol. 17, Issue S2 https://doi.org/10.1017/S1431927611009494	journal	July 2011
Embedded-atom potential for an accurate thermodynamic description of the iron–chromium system Eich, S. M.; Beinke, D.; Schmitz, G. Computational Materials Science, Vol. 104 https://doi.org/10.1016/j.commatsci.2015.03.047	journal	June 2015
Deep learning inter-atomic potential model for accurate irradiation damage simulations Wang, Hao; Guo, Xun; Zhang, Linfeng Applied Physics Letters, Vol. 114, Issue 24 https://doi.org/10.1063/1.5098061	journal	June 2019
Thermal Expansion Coefficient of Monolayer Molybdenum Disulfide Using Micro-Raman Spectroscopy Zhang, Lenan; Lu, Zhengmao; Song, Youngsup Nano Letters, Vol. 19, Issue 7 https://doi.org/10.1021/acs.nanolett.9b01829	journal	June 2019
Thermal expansion of chromium at high temperature White, Guy K.; Andrikidis, C. Physical Review B, Vol. 53, Issue 13 https://doi.org/10.1103/PhysRevB.53.8145	journal	April 1996
Computational synthesis of 2D materials grown by chemical vapor deposition Momeni, Kasra; Ji, Yanzhou; Chen, Long-Qing Journal of Materials Research, Vol. 37, Issue 1 https://doi.org/10.1557/s43578-021-00384-2	journal	October 2021
Modelling in nuclear energy environments Samaras, M.; Victoria, M. Materials Today, Vol. 11, Issue 12 https://doi.org/10.1016/S1369-7021(08)70253-0	journal	December 2008
Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties Stein, Frank; Leineweber, Andreas Journal of Materials Science, Vol. 56, Issue 9 https://doi.org/10.1007/s10853-020-05509-2	journal	December 2020
Embedded-atom potential for Fe and its application to self-diffusion on Fe(100) Chamati, H.; Papanicolaou, N. I.; Mishin, Y. Surface Science, Vol. 600, Issue 9 https://doi.org/10.1016/j.susc.2006.02.010	journal	May 2006
3D-Printed Strain Sensors: Electro-Mechanical Simulation and Design Analysis Using Nonlinear Material Model and Experimental Investigation Mofidian, S. M. Mahdi; Davani, Shayan; Momeni, Kasra IEEE Sensors Journal, Vol. 21, Issue 2 https://doi.org/10.1109/JSEN.2020.3021576	journal	January 2021
Mechanochemistry of Stable Diamane and Atomically Thin Diamond Films Synthesis from Bi- and Multilayer Graphene: A Computational Study Paul, Shiddartha; Momeni, Kasra The Journal of Physical Chemistry C, Vol. 123, Issue 25 https://doi.org/10.1021/acs.jpcc.9b02149	journal	May 2019
Role of tilt grain boundaries on the structural integrity of WSe₂ monolayers Sakib, Nuruzzaman; Paul, Shiddartha; Nayir, Nadire Physical Chemistry Chemical Physics, Vol. 24, Issue 44 https://doi.org/10.1039/D2CP03492A	journal	January 2022
Second nearest-neighbor modified embedded atom method potentials for bcc transition metals Lee, Byeong-Joo; Baskes, M. I.; Kim, Hanchul Physical Review B, Vol. 64, Issue 18 https://doi.org/10.1103/PhysRevB.64.184102	journal	October 2001
Multiscale computational understanding and growth of 2D materials: a review Momeni, Kasra; Ji, Yanzhou; Wang, Yuanxi npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0280-2	journal	March 2020
Amorphous quaternary alloy phosphide hierarchical nanoarrays with pagoda-like structure grown on Ni foam as pH-universal electrocatalyst for hydrogen evolution reaction Yan, Gang; Tan, Huaqiao; Wang, Yonghui Applied Surface Science, Vol. 489 https://doi.org/10.1016/j.apsusc.2019.05.254	journal	September 2019
Atomistic simulations of displacement cascades in Y2O3 single crystal Dholakia, Manan; Chandra, Sharat; Valsakumar, M. C. Journal of Nuclear Materials, Vol. 454, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.07.044	journal	November 2014
High P–T experiments and first principles calculations of the diffusion of Si and Cr in liquid iron Posner, Esther S.; Rubie, David C.; Frost, Daniel J. Geochimica et Cosmochimica Acta, Vol. 203 https://doi.org/10.1016/j.gca.2017.01.024	journal	April 2017
Fast Magnetic Domain-Wall Motion in a Ring-Shaped Nanowire Driven by a Voltage Hu, Jia-Mian; Yang, Tiannan; Momeni, Kasra Nano Letters, Vol. 16, Issue 4 https://doi.org/10.1021/acs.nanolett.5b05046	journal	March 2016
Finite size effect on the piezoelectric properties of ZnO nanobelts: A molecular dynamics approach Momeni, K.; Odegard, Gregory M.; Yassar, Reza S. Acta Materialia, Vol. 60, Issue 13-14 https://doi.org/10.1016/j.actamat.2012.06.041	journal	August 2012
Developing Fused Deposition Modeling Additive Manufacturing Processing Strategies for Aluminum Alloy 7075: Sample Preparation and Metallographic Characterization Ding, Huan; Zeng, Congyuan; Raush, Jonathan Materials, Vol. 15, Issue 4 https://doi.org/10.3390/ma15041340	journal	February 2022
A Modified Embedded-Atom Potential for Fe-Cr-Si Alloys Paul, Shiddartha; Muralles, Mario; Schwen, Daniel The Journal of Physical Chemistry C, Vol. 125, Issue 41 https://doi.org/10.1021/acs.jpcc.1c07021	journal	October 2021
Multiscale Modeling of Radiation Effects on Materials: Pressure Vessel Embrittlement Kwon, Jun-Hyun; Lee, Gyeong-Geun; Shin, Chan-Sun Nuclear Engineering and Technology, Vol. 41, Issue 1 https://doi.org/10.5516/NET.2009.41.1.011	journal	February 2009
Atomistic potentials for the molybdenum–silicon system Baskes, M. I. Materials Science and Engineering: A, Vol. 261, Issue 1-2 https://doi.org/10.1016/S0921-5093(98)01062-4	journal	March 1999
Theory of screw dislocation strengthening in random BCC alloys from dilute to “High-Entropy” alloys Maresca, Francesco; Curtin, William A. Acta Materialia, Vol. 182 https://doi.org/10.1016/j.actamat.2019.10.007	journal	January 2020
Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles Zhang, X.; Li, B.; Liu, H. X. Applied Surface Science, Vol. 465 https://doi.org/10.1016/j.apsusc.2018.09.257	journal	January 2019
Structural transformation in monolayer materials: a 2D to 1D transformation Momeni, Kasra; Attariani, Hamed; LeSar, Richard A. Physical Chemistry Chemical Physics, Vol. 18, Issue 29 https://doi.org/10.1039/C6CP04007A	journal	January 2016
Equation of state and elasticity of FeSi Caracas, R. Geophysical Research Letters, Vol. 31, Issue 20 https://doi.org/10.1029/2004GL020601	journal	January 2004
Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures Kim, Seong-Gon; Horstemeyer, M. F.; Baskes, M. I. Journal of Engineering Materials and Technology, Vol. 131, Issue 4 https://doi.org/10.1115/1.3183784	journal	September 2009
Review on Research and Development of Magnesium Alloys Yang, Z.; Li, J.; Zhang, J. Acta Metallurgica Sinica (English Letters), Vol. 21, Issue 5 https://doi.org/10.1016/S1006-7191(08)60054-X	journal	October 2008
Stress Distribution on a Single-Walled Carbon Nanohorn Embedded in an Epoxy Matrix Nanocomposite Under Axial Force Momeni, K.; Yassar, R. S. Journal of Computational and Theoretical Nanoscience, Vol. 7, Issue 6 https://doi.org/10.1166/jctn.2010.1450	journal	June 2010
Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations Rached, Habib International Journal of Quantum Chemistry, Vol. 121, Issue 12 https://doi.org/10.1002/qua.26647	journal	March 2021
An Fe–Ni–Cr–H interatomic potential and predictions of hydrogen-affected stacking fault energies in austenitic stainless steels Zhou, X. W.; Nowak, C.; Skelton, R. S. International Journal of Hydrogen Energy, Vol. 47, Issue 1 https://doi.org/10.1016/j.ijhydene.2021.09.261	journal	January 2022
Sensitivity of additively manufactured AA7075 to variation in feedstock composition and print parameters Momeni, Kasra Journal of Manufacturing Processes, Vol. 73 https://doi.org/10.1016/j.jmapro.2021.11.026	journal	January 2022
The Voigt‐Reuss‐Hill Approximation and Elastic Moduli of Polycrystalline MgO, CaF ₂ , β‐ZnS, ZnSe, and CdTe Chung, D. H.; Buessem, W. R. Journal of Applied Physics, Vol. 38, Issue 6 https://doi.org/10.1063/1.1709944	journal	May 1967
Engineering the Surface Melt for In-Space Manufacturing of Aluminum Parts Momeni, Kasra; Neshani, Sara; Uba, Chukwudalu Journal of Materials Engineering and Performance, Vol. 31, Issue 8 https://doi.org/10.1007/s11665-022-07054-2	journal	June 2022
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
Mechanical property enhancement of one-dimensional nanostructures through defect-mediated strain engineering Attariani, Hamed; Rezaei, S. Emad; Momeni, Kasra Extreme Mechanics Letters, Vol. 27 https://doi.org/10.1016/j.eml.2019.01.004	journal	February 2019
Probing the mechanical properties of vertically-stacked ultrathin graphene/Al ₂ O ₃ heterostructures Munther, Michael; Shaygan, Mehrdad; Centeno, Alba Nanotechnology, Vol. 30, Issue 18 https://doi.org/10.1088/1361-6528/aafd53	journal	February 2019
Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer ${MoS}_{2}$ Huang, Liang Feng; Gong, Peng Lai; Zeng, Zhi Physical Review B, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRevB.90.045409	journal	July 2014
On the correlation of crystal defects and band gap properties of ZnO nanobelts Asthana, A.; Momeni, K.; Prasad, A. Applied Physics A, Vol. 105, Issue 4 https://doi.org/10.1007/s00339-011-6554-2	journal	September 2011
Materials needs for fusion, Generation IV fission reactors and spallation neutron sources – similarities and differences Mansur, L. K.; Rowcliffe, A. F.; Nanstad, R. K. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.016	journal	August 2004
Effect of the Substrate on MoS₂ Monolayer Morphology: An Integrated Computational and Experimental Study Paul, Shiddartha; Torsi, Riccardo; Robinson, Joshua A. ACS Applied Materials & Interfaces, Vol. 14, Issue 16 https://doi.org/10.1021/acsami.2c03471	journal	April 2022
Properties of iron alloys under the Earth's core conditions Morard, Guillaume; Andrault, Denis; Antonangeli, Daniele Comptes Rendus Geoscience, Vol. 346, Issue 5-6 https://doi.org/10.1016/j.crte.2014.04.007	journal	May 2014
Advanced oxidation-resistant iron-based alloys for LWR fuel cladding Terrani, K. A.; Zinkle, S. J.; Snead, L. L. Journal of Nuclear Materials, Vol. 448, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.06.041	journal	May 2014
First-principles calculation of mechanical properties of Si⟨001⟩ nanowires and comparison to nanomechanical theory Lee, Byeongchan; Rudd, Robert E. Physical Review B, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevB.75.195328	journal	May 2007
Dynamic energy absorption characteristics of additively-manufactured shape-recovering lattice structures Davami, Keivan; Mohsenizadeh, Mehrdad; Munther, Michael Materials Research Express, Vol. 6, Issue 4 https://doi.org/10.1088/2053-1591/aaf78c	journal	January 2019
Stress Distribution on Open-Ended Carbon Nanotubes Momeni, Kasra; Alasty, Aria 2008 Second International Conference on Integration and Commercialization of Micro and Nanosystems https://doi.org/10.1115/MicroNano2008-70251	conference	January 2008
The effect of molybdenum on the corrosion behaviour of some steel alloys Hazza, M. I.; El-Dahshan, M. E. Desalination, Vol. 95, Issue 2 https://doi.org/10.1016/0011-9164(94)00014-X	journal	May 1994
Computer simulation of local order in condensed phases of silicon Stillinger, Frank H.; Weber, Thomas A. Physical Review B, Vol. 31, Issue 8 https://doi.org/10.1103/PhysRevB.31.5262	journal	April 1985
Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys Jelinek, B.; Groh, S.; Horstemeyer, M. F. Physical Review B, Vol. 85, Issue 24 https://doi.org/10.1103/PhysRevB.85.245102	journal	June 2012
Behaviour of P, Si, Ni impurities and Cr in self ion irradiated Fe–Cr alloys – Comparison to neutron irradiation Pareige, C.; Kuksenko, V.; Pareige, P. Journal of Nuclear Materials, Vol. 456 https://doi.org/10.1016/j.jnucmat.2014.10.024	journal	January 2015
Multiscale crystal-plasticity phase field and extended finite element methods for fatigue crack initiation and propagation modeling Sadeghirad, Alireza; Momeni, Kasra; Ji, Yanzhou International Journal of Fracture, Vol. 216, Issue 1 https://doi.org/10.1007/s10704-018-00339-5	journal	February 2019
Optimal Aspect Ratio of Zinc Oxide Nanowires for a Nanocomposite Electrical Generator Momeni, K.; Mortazavi, S. M. Z. Journal of Computational and Theoretical Nanoscience, Vol. 9, Issue 10 https://doi.org/10.1166/jctn.2012.2262	journal	October 2012
Defect engineering, a path to make ultra-high strength low-dimensional nanostructures Attariani, Hamed; Emad Rezaei, S.; Momeni, Kasra Computational Materials Science, Vol. 151 https://doi.org/10.1016/j.commatsci.2018.05.005	journal	August 2018
First principles study of stability, mechanical, and electronic properties of chromium silicides Ren, Bo; Lu, De-Hong; Zhou, Rong Chinese Physics B, Vol. 27, Issue 10 https://doi.org/10.1088/1674-1056/27/10/107102	journal	October 2018
Electronic structure and point defect concentrations of C11b MoSi2 by first-principles calculations Li, X. P.; Sun, S. P.; Wang, H. J. Journal of Alloys and Compounds, Vol. 605 https://doi.org/10.1016/j.jallcom.2014.03.159	journal	August 2014
Analytical Formulation of Stress Distribution in Cellulose Nanocomposites Momeni, K.; Yassar, R. S. Journal of Computational and Theoretical Nanoscience, Vol. 6, Issue 7 https://doi.org/10.1166/jctn.2009.1203	journal	July 2009
Accident tolerant fuels for LWRs: A perspective Zinkle, S. J.; Terrani, K. A.; Gehin, J. C. Journal of Nuclear Materials, Vol. 448, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.12.005	journal	May 2014
Defect Engineering: A Path toward Exceeding Perfection Attariani, Hamed; Momeni, Kasra; Adkins, Kyle ACS Omega, Vol. 2, Issue 2 https://doi.org/10.1021/acsomega.6b00500	journal	February 2017
Controlled synthesis of 2D transition metal dichalcogenides: from vertical to planar MoS ₂ Zhang, Fu; Momeni, Kasra; AlSaud, Mohammed Abu 2D Materials, Vol. 4, Issue 2 https://doi.org/10.1088/2053-1583/aa5b01	journal	February 2017
Structural materials for fission & fusion energy Zinkle, Steven J.; Busby, Jeremy T. Materials Today, Vol. 12, Issue 11 https://doi.org/10.1016/S1369-7021(09)70294-9	journal	November 2009
Structural materials for Gen-IV nuclear reactors: Challenges and opportunities Murty, K. L.; Charit, I. Journal of Nuclear Materials, Vol. 383, Issue 1-2 https://doi.org/10.1016/j.jnucmat.2008.08.044	journal	December 2008
On the kinetics of LME for the ferritic–martensitic steel T91 immersed in liquid PbBi eutectic Hojna, A.; Di Gabriele, F. Journal of Nuclear Materials, Vol. 413, Issue 1 https://doi.org/10.1016/j.jnucmat.2011.03.044	journal	June 2011
Elastic constants and dynamics of crystal lattice in monosilicides with B20 structure Zinoveva, G. P.; Andreeva, L. P.; Geld, P. V. Physica Status Solidi (a), Vol. 23, Issue 2 https://doi.org/10.1002/pssa.2210230244	journal	June 1974
Elastic properties of FeSi Petrova, A. E.; Krasnorussky, V. N.; Stishov, S. M. Journal of Experimental and Theoretical Physics, Vol. 111, Issue 3 https://doi.org/10.1134/S1063776110090128	journal	September 2010
Systematic design of high-strength multicomponent metamaterials Momeni, Kasra; Mofidian, S. M. Mahdi; Bardaweel, Hamzeh Materials & Design, Vol. 183 https://doi.org/10.1016/j.matdes.2019.108124	journal	December 2019
A multiscale approach to nanocomposite electrical generators Momeni, Kasra Nano Energy, Vol. 4 https://doi.org/10.1016/j.nanoen.2013.12.012	journal	March 2014
Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions Pozzo, Monica; Davies, Chris; Gubbins, David Physical Review B, Vol. 87, Issue 1 https://doi.org/10.1103/PhysRevB.87.014110	journal	January 2013
A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials Momeni, Kasra; Ji, Yanzhou; Nayir, Nadire npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00936-y	journal	November 2022
Single-crystal elastic constants of MoSi2 with the C11b structure Tanaka, K.; Onome, H.; Inui, H. Materials Science and Engineering: A, Vol. 239-240 https://doi.org/10.1016/S0921-5093(97)00580-7	journal	December 1997
Bottom-up synthesis of vertically oriented two-dimensional materials Vilá, R. A.; Momeni, K.; Wang, Q. 2D Materials, Vol. 3, Issue 4 https://doi.org/10.1088/2053-1583/3/4/041003	journal	October 2016
Solid–solid transformations via nanoscale intermediate interfacial phase: Multiple structures, scale and mechanics effects Levitas, Valery I.; Momeni, Kasra Acta Materialia, Vol. 65 https://doi.org/10.1016/j.actamat.2013.11.051	journal	February 2014
Radiation response of alloy T91 at damage levels up to 1000 peak dpa Gigax, J. G.; Chen, T.; Kim, Hyosim Journal of Nuclear Materials, Vol. 482 https://doi.org/10.1016/j.jnucmat.2016.10.003	journal	December 2016
A roadmap for electronic grade 2D materials Briggs, Natalie; Subramanian, Shruti; Lin, Zhong 2D Materials, Vol. 6, Issue 2 https://doi.org/10.1088/2053-1583/aaf836	journal	January 2019
Multi-cycling nanoindentation in additively manufactured Inconel 625 before and after laser peening Tajyar, Ali; Brooks, Nicholas; Vaseghi, Majid Surface Topography: Metrology and Properties, Vol. 10, Issue 2 https://doi.org/10.1088/2051-672X/ac7736	journal	June 2022
Optimized interatomic potential for silicon and its application to thermal stability of silicene Pun, G. P. Purja; Mishin, Y. Physical Review B, Vol. 95, Issue 22 https://doi.org/10.1103/PhysRevB.95.224103	journal	June 2017
Calculated elastic constants and structural properties of Mo and ${MoSi}_{2}$ Alouani, M.; Albers, R. C.; Methfessel, M. Physical Review B, Vol. 43, Issue 8 https://doi.org/10.1103/PhysRevB.43.6500	journal	March 1991
Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles Lv, Z. Q.; Zhang, Z. F.; Zhang, Q. Solid State Sciences, Vol. 56 https://doi.org/10.1016/j.solidstatesciences.2016.03.012	journal	June 2016
Structural materials challenges for advanced reactor systems Yvon, P.; Carré, F. Journal of Nuclear Materials, Vol. 385, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.11.026	journal	March 2009

Similar Records

Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization

Journal Article · Thu Jul 07 00:00:00 EDT 2016 · Journal of Physical Chemistry. C · OSTI ID:1968068

Narayanan, Badri; Sasikumar, Kiran; Mei, Zhi-Gang; +6 more

Critical Issues on Materials for Gen-IV Reactors

Technical Report · Fri Feb 27 00:00:00 EST 2009 · OSTI ID:1968068

Caro, M; Marian, J; Martinez, E; +1 more

An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems

Journal Article · Wed Oct 31 00:00:00 EDT 2018 · Journal of Computational Chemistry · OSTI ID:1968068

Zhou, Xiaowang W.; Foster, Michael E.; Sills, Ryan B.

Title: A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

Citation Formats

References (112)

Similar Records

Related Subjects