Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad

Phillpot, Simon R.; Antony, Andrew C.; Shi, Linyuan; Fullarton, Michele L.; Liang, Tao; Sinnott, Susan B.; Zhang, Yongfeng; Biner, S. Bulent

doi:10.1016/j.commatsci.2018.02.041

Title: Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad

Journal Article · 02 March 2018 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2018.02.041 · OSTI ID:1477425

Phillpot, Simon R. ^[1]; Antony, Andrew C. ^[2]; Shi, Linyuan ^[1]; Fullarton, Michele L. ^[1]; Liang, Tao ^[3]; Sinnott, Susan B. ^[3]; Zhang, Yongfeng ^[4]; Biner, S. Bulent ^[4]

Univ. of Florida, Gainesville, FL (United States)
Univ. of Florida, Gainesville, FL (United States); Pennsylvania State Univ., University Park, PA (United States)
Pennsylvania State Univ., University Park, PA (United States)
Idaho National Lab. (INL), Idaho Falls, ID (United States)

The Charge Optimized Many Body (COMB) potential formalism enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. Here we briefly review the COMB formalism and illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we In Section 3, we look at U, UO2 and the process of oxidation of U. In Section 4, we look at the mechaincal behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response. In Section 5, we describe the capabilities of COMB simulations of corrosion. Since there has been relatveily little work done in this area, we also describe some work performed on non-nuclear materials, which illustrate the capabilities. Section 6 briefly describes some of the known limitations of the COMB approach.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Idaho National Lab. (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517; LDRDs 14-026; 16-013; DENE0000731; CBET-1264173

OSTI ID:: 1477425

Alternate ID(s):: OSTI ID: 2325356

Report Number(s):: INL/JOU-17-43380-Rev000

Journal Information:: Computational Materials Science, Vol. 148, Issue C; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 15 works

Citation information provided by
Web of Science

References (68)

Mechanistic materials modeling for nuclear fuel performance Tonks, Michael R.; Andersson, David; Phillpot, Simon R. Annals of Nuclear Energy, Vol. 105 https://doi.org/10.1016/j.anucene.2017.03.005	journal	July 2017
Simulating Multifunctional Structures Phillpot, S. R.; Sinnott, S. B. Science, Vol. 325, Issue 5948 https://doi.org/10.1126/science.1177794	journal	September 2009
Relationship between the embedded-atom method and Tersoff potentials Brenner, Donald W. Physical Review Letters, Vol. 63, Issue 9 https://doi.org/10.1103/PhysRevLett.63.1022	journal	August 1989
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials Liang, Tao; Shan, Tzu-Ray; Cheng, Yu-Ting Materials Science and Engineering: R: Reports, Vol. 74, Issue 9 https://doi.org/10.1016/j.mser.2013.07.001	journal	September 2013
Reactive Potentials for Advanced Atomistic Simulations Liang, Tao; Shin, Yun Kyung; Cheng, Yu-Ting Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121610	journal	July 2013
Variable charge many-body interatomic potentials Shin, Yun Kyung; Shan, Tzu-Ray; Liang, Tao MRS Bulletin, Vol. 37, Issue 5 https://doi.org/10.1557/mrs.2012.95	journal	May 2012
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Charge equilibration for molecular dynamics simulations Rappe, Anthony K.; Goddard, William A. The Journal of Physical Chemistry, Vol. 95, Issue 8 https://doi.org/10.1021/j100161a070	journal	April 1991
Charge optimized many-body potential for the Si ∕ SiO 2 system Yu, Jianguo; Sinnott, Susan B.; Phillpot, Simon R. Physical Review B, Vol. 75, Issue 8 https://doi.org/10.1103/PhysRevB.75.085311	journal	February 2007
Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs Yu, Jianguo; Phillpot, Simon R.; Sinnott, Susan B. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.233203	journal	June 2007
Second-generation charge-optimized many-body potential for Si / SiO 2 and amorphous silica Shan, Tzu-Ray; Devine, Bryce D.; Hawkins, Jeffery M. Physical Review B, Vol. 82, Issue 23 https://doi.org/10.1103/PhysRevB.82.235302	journal	December 2010
Optimized many body potential for fcc metals Yu, J.; Sinnott, S. B.; Phillpot, S. R. Philosophical Magazine Letters, Vol. 89, Issue 2 https://doi.org/10.1080/09500830802684114	journal	February 2009
Molecular dynamics study of the adhesion of Cu/SiO 2 interfaces using a variable-charge interatomic potential Shan, Tzu-Ray; Devine, Bryce D.; Phillpot, Simon R. Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.115327	journal	March 2011
Atomistic simulations of copper oxidation and Cu/Cu 2 O interfaces using charge-optimized many-body potentials Devine, Bryce; Shan, Tzu-Ray; Cheng, Yu-Ting Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125308	journal	September 2011
Charge-optimized many-body potential for the hafnium/hafnium oxide system Shan, Tzu-Ray; Devine, Bryce D.; Kemper, Travis W. Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.125328	journal	March 2010
Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials Cheng, Yu-Ting; Shan, Tzu-Ray; Devine, Bryce Surface Science, Vol. 606, Issue 15-16 https://doi.org/10.1016/j.susc.2012.04.007	journal	August 2012
Cu cluster deposition on ZnO101¯0: Morphology and growth mode predicted from molecular dynamics simulations Cheng, Yu-Ting; Liang, Tao; Nie, Xiaowa Surface Science, Vol. 621 https://doi.org/10.1016/j.susc.2013.10.025	journal	March 2014
Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions Liang, Tao; Devine, Bryce; Phillpot, Simon R. The Journal of Physical Chemistry A, Vol. 116, Issue 30 https://doi.org/10.1021/jp212083t	journal	July 2012
Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 0) using charge optimized many body potentials Liang, Tao; Cheng, Yu-Ting; Nie, Xiaowa Catalysis Communications, Vol. 52 https://doi.org/10.1016/j.catcom.2013.11.033	journal	July 2014
Classical interatomic potential for orthorhombic uranium Li, Yangzhong; Shan, Tzu-Ray; Liang, Tao Journal of Physics: Condensed Matter, Vol. 24, Issue 23 https://doi.org/10.1088/0953-8984/24/23/235403	journal	May 2012
A charge-optimized many-body potential for the U–UO ₂ –O ₂ system Li, Yangzhong; Liang, Tao; Sinnott, Susan B. Journal of Physics: Condensed Matter, Vol. 25, Issue 50 https://doi.org/10.1088/0953-8984/25/50/505401	journal	November 2013
Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation Li, Yangzhong; Chernatynskiy, Aleksandr; Kennedy, J. Rory Journal of Nuclear Materials, Vol. 475 https://doi.org/10.1016/j.jnucmat.2016.03.018	journal	July 2016
A charge optimized many-body (comb) potential for titanium and titania Cheng, Yu-Ting; Shan, Tzu-Ray; Liang, Tao Journal of Physics: Condensed Matter, Vol. 26, Issue 31 https://doi.org/10.1088/0953-8984/26/31/315007	journal	June 2014
A charge optimized many-body potential for titanium nitride (TiN) Cheng, Y-T; Liang, T.; Martinez, J. A. Journal of Physics: Condensed Matter, Vol. 26, Issue 26 https://doi.org/10.1088/0953-8984/26/26/265004	journal	June 2014
Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations Liang, Tao; Ashton, Michael; Choudhary, Kamal The Journal of Physical Chemistry C, Vol. 120, Issue 23 https://doi.org/10.1021/acs.jpcc.6b02763	journal	June 2016
Charge-optimized many-body (COMB) potential for zirconium Noordhoek, Mark J.; Liang, Tao; Lu, Zizhe Journal of Nuclear Materials, Vol. 441, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.06.004	journal	October 2013
Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials Noordhoek, Mark J.; Liang, Tao; Chiang, Tsu-Wu Journal of Nuclear Materials, Vol. 452, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.05.023	journal	September 2014
Homogeneous hydride formation path in α-Zr: Molecular dynamics simulations with the charge-optimized many-body potential Zhang, Yongfeng; Bai, Xian-Ming; Yu, Jianguo Acta Materialia, Vol. 111 https://doi.org/10.1016/j.actamat.2016.03.079	journal	June 2016
Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases Kumar, Aakash; Chernatynskiy, Aleksandr; Liang, Tao Journal of Physics: Condensed Matter, Vol. 27, Issue 33 https://doi.org/10.1088/0953-8984/27/33/336302	journal	August 2015
Corrigendum: Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases (2015 J. Phys: Condens. Matter 27 336302) Kumar, Aakash; Chernatynskiy, Aleksandr; Liang, Tao Journal of Physics: Condensed Matter, Vol. 27, Issue 47 https://doi.org/10.1088/0953-8984/27/47/479501	journal	November 2015
Effect of Surface Chemistry on Water Interaction with Cu(111) Antony, Andrew C.; Liang, Tao; Akhade, Sneha A. Langmuir, Vol. 32, Issue 32 https://doi.org/10.1021/acs.langmuir.6b01974	journal	August 2016
Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials Choudhary, Kamal; Liang, Tao; Mathew, Kiran Computational Materials Science, Vol. 113 https://doi.org/10.1016/j.commatsci.2015.11.025	journal	February 2016
Charge optimized many-body (COMB) potential for Al ₂ O ₃ materials, interfaces, and nanostructures Choudhary, Kamal; Liang, Tao; Chernatynskiy, Aleksandr Journal of Physics: Condensed Matter, Vol. 27, Issue 30 https://doi.org/10.1088/0953-8984/27/30/305004	journal	July 2015
Charge optimized many body (COMB) potentials for Pt and Au Antony, A. C.; Akhade, S. A.; Lu, Z. Journal of Physics: Condensed Matter, Vol. 29, Issue 22 https://doi.org/10.1088/1361-648X/aa6d43	journal	April 2017
A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules Martinez, Jackelyn; Liang, Tao; Sinnott, Susan B. Computational Materials Science, Vol. 139 https://doi.org/10.1016/j.commatsci.2017.07.019	journal	November 2017
Interatomic potential for uranium in a wide range of pressures and temperatures Smirnova, D. E.; Starikov, S. V.; Stegailov, V. V. Journal of Physics: Condensed Matter, Vol. 24, Issue 1 https://doi.org/10.1088/0953-8984/24/1/015702	journal	December 2011
Many-body interatomic U and Al–U potentials Pascuet, M. I.; Bonny, G.; Fernández, J. R. Journal of Nuclear Materials, Vol. 424, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.03.002	journal	May 2012
A long-range U–Nb potential for the calculation of some chemical and physical properties of the U–Nb system Dai, Y.; Lu, C. H.; Ren, Q. B. Journal of Nuclear Materials, Vol. 427, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.05.008	journal	August 2012
On the accurate description of uranium metallic phases: a MEAM interatomic potential approach Fernández, J. R.; Pascuet, M. I. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 5 https://doi.org/10.1088/0965-0393/22/5/055019	journal	June 2014
Ionization energies of the neutral actinides Sugar, Jack The Journal of Chemical Physics, Vol. 59, Issue 2 https://doi.org/10.1063/1.1680091	journal	July 1973
The distribution of and swelling produced by fission gas bubbles in α and β uranium irradiated under low stress Hudson, B. Journal of Nuclear Materials, Vol. 22, Issue 2 https://doi.org/10.1016/0022-3115(67)90022-0	journal	May 1967
Evaluation of first-principles techniques for obtaining materials parameters of α -uranium and the (001) α -uranium surface Taylor, Christopher D. Physical Review B, Vol. 77, Issue 9 https://doi.org/10.1103/PhysRevB.77.094119	journal	March 2008
Comparison of interatomic potentials for UO2. Part I: Static calculations Govers, K.; Lemehov, S.; Hou, M. Journal of Nuclear Materials, Vol. 366, Issue 1-2 https://doi.org/10.1016/j.jnucmat.2006.12.070	journal	June 2007
Comparison of interatomic potentials for UO2 Govers, K.; Lemehov, S.; Hou, M. Journal of Nuclear Materials, Vol. 376, Issue 1 https://doi.org/10.1016/j.jnucmat.2008.01.023	journal	May 2008
Critical assessment of UO2 classical potentials for thermal conductivity calculations Chernatynskiy, Aleksandr; Flint, Charles; Sinnott, Susan B. Journal of Materials Science, Vol. 47, Issue 21 https://doi.org/10.1007/s10853-011-6230-0	journal	January 2012
Bulk, surface and point defect properties in UO ₂ from a tight-binding variable-charge model Sattonnay, G.; Tétot, R. Journal of Physics: Condensed Matter, Vol. 25, Issue 12 https://doi.org/10.1088/0953-8984/25/12/125403	journal	February 2013
Structural changes accompanying densification of random hard-sphere packings Clarke, Andrew S.; Jónsson, Hannes Physical Review E, Vol. 47, Issue 6 https://doi.org/10.1103/PhysRevE.47.3975	journal	June 1993
Icosahedral Ordering in the Lennard-Jones Liquid and Glass Jónsson, Hannes; Andersen, Hans C. Physical Review Letters, Vol. 60, Issue 22 https://doi.org/10.1103/PhysRevLett.60.2295	journal	May 1988
Nanoindentation of Zr by molecular dynamics simulation Lu (芦子哲), Zizhe; Chernatynskiy, Aleksandr; Noordhoek, Mark J. Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.10.042	journal	December 2015
Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation Lu, Zizhe; Chernatynskiy, Aleksandr; Noordhoek, Mark J. Journal of Nuclear Materials, Vol. 486 https://doi.org/10.1016/j.jnucmat.2017.01.022	journal	April 2017
Hydride Formation in Zirconium Alloys Motta, Arthur T.; Chen, Long-Qing JOM, Vol. 64, Issue 12 https://doi.org/10.1007/s11837-012-0479-x	journal	October 2012
Dislocation nucleation and defect structure during surface indentation Kelchner, Cynthia L.; Plimpton, S. J.; Hamilton, J. C. Physical Review B, Vol. 58, Issue 17 https://doi.org/10.1103/PhysRevB.58.11085	journal	November 1998
Influence of oxide layer morphology on hydrogen concentration in tin and niobium containing zirconium alloys after high temperature steam oxidation Große, Mirco; Lehmann, Eberhard; Steinbrück, Martin Journal of Nuclear Materials, Vol. 385, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.12.021	journal	March 2009
General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces Michaelides, A.; Ranea, V. A.; de Andres, P. L. Physical Review Letters, Vol. 90, Issue 21 https://doi.org/10.1103/PhysRevLett.90.216102	journal	May 2003
Molecular dynamics simulations of spontaneous spreading of a nanodroplet on solid surfaces Sedighi, Nahid; Murad, Sohail; Aggarwal, Suresh K. Fluid Dynamics Research, Vol. 43, Issue 1 https://doi.org/10.1088/0169-5983/43/1/015507	journal	December 2010
The precipitation of γ-zirconium hydride in zirconium Carpenter, G. J. C. Acta Metallurgica, Vol. 26, Issue 8 https://doi.org/10.1016/0001-6160(78)90006-8	journal	August 1978
Hexagonal-based ordered phases in H-Zr Holliger, Laurent; Legris, Alexandre; Besson, Rémy Physical Review B, Vol. 80, Issue 9 https://doi.org/10.1103/PhysRevB.80.094111	journal	September 2009
Identification and characterization of a new zirconium hydride Zhao, Z.; Morniroli, J. -P.; Legris, A. Journal of Microscopy, Vol. 232, Issue 3 https://doi.org/10.1111/j.1365-2818.2008.02136.x	journal	December 2008
Deformation twinning in nanocrystalline materials Zhu, Y. T.; Liao, X. Z.; Wu, X. L. Progress in Materials Science, Vol. 57, Issue 1 https://doi.org/10.1016/j.pmatsci.2011.05.001	journal	January 2012
Atomic-scale Ab-initio study of the Zr-H system: I. Bulk properties Domain, C.; Besson, R.; Legris, A. Acta Materialia, Vol. 50, Issue 13 https://doi.org/10.1016/S1359-6454(02)00173-8	journal	August 2002
H in α -Zr and in zirconium hydrides: solubility, effect on dimensional changes, and the role of defects Christensen, M.; Wolf, W.; Freeman, C. Journal of Physics: Condensed Matter, Vol. 27, Issue 2 https://doi.org/10.1088/0953-8984/27/2/025402	journal	December 2014
Hydrogen accommodation in Zr second phase particles: Implications for H pick-up and hydriding of Zircaloy-2 and Zircaloy-4 Burr, P. A.; Murphy, S. T.; Lumley, S. C. Corrosion Science, Vol. 69 https://doi.org/10.1016/j.corsci.2012.11.036	journal	April 2013
Ab initio study on plane defects in zirconium–hydrogen solid solution and zirconium hydride Udagawa, Yutaka; Yamaguchi, Masatake; Abe, Hiroaki Acta Materialia, Vol. 58, Issue 11 https://doi.org/10.1016/j.actamat.2010.03.034	journal	June 2010
The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder Lumley, S. C.; Grimes, R. W.; Murphy, S. T. Acta Materialia, Vol. 79 https://doi.org/10.1016/j.actamat.2014.07.019	journal	October 2014
Anisotropic hydrogen diffusion in α-Zr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations Zhang, Yongfeng; Jiang, Chao; Bai, Xianming Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep41033	journal	January 2017
The H-Zr (hydrogen-zirconium) system Zuzek, E.; Abriata, J. P.; San-Martin, A. Bulletin of Alloy Phase Diagrams, Vol. 11, Issue 4 https://doi.org/10.1007/BF02843318	journal	August 1990
Fitting empirical potentials: Challenges and methodologies Martinez, Jackelyn A.; Yilmaz, Dundar E.; Liang, Tao Current Opinion in Solid State and Materials Science, Vol. 17, Issue 6 https://doi.org/10.1016/j.cossms.2013.09.001	journal	December 2013
Potential Optimization Software for Materials (POSMat) Martinez, Jackelyn A.; Chernatynskiy, Aleksandr; Yilmaz, Dundar E. Computer Physics Communications, Vol. 203 https://doi.org/10.1016/j.cpc.2016.01.015	journal	June 2016

Cited By (2)

Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review Ma, Ying Energy & Environmental Materials, Vol. 1, Issue 3 https://doi.org/10.1002/eem2.12017	journal	September 2018
Formation free energies of point defects and thermal expansion of bcc U and Mo Smirnov, G. S.; Stegailov, V. V. Journal of Physics: Condensed Matter, Vol. 31, Issue 23 https://doi.org/10.1088/1361-648x/ab0e31	journal	April 2019