Discovering mechanisms relevant for radiation damage evolution

Uberuaga, Blas Pedro; Martinez, Enrique Saez; Perez, Danny; Voter, Arthur Ford

doi:10.1016/j.commatsci.2018.01.052

Title: Discovering mechanisms relevant for radiation damage evolution

Journal Article · Thu Feb 22 00:00:00 EST 2018 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2018.01.052· OSTI ID:1440496

^[1];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

he response of a material to irradiation is a consequence of the kinetic evolution of defects produced during energetic damage events. Thus, accurate predictions of radiation damage evolution require knowing the atomic scale mechanisms associated with those defects. Atomistic simulations are a key tool in providing insight into the types of mechanisms possible. Further, by extending the time scale beyond what is achievable with conventional molecular dynamics, even greater insight can be obtained. Here, we provide examples in which such simulations have revealed new kinetic mechanisms that were not obvious before performing the simulations. We also demonstrate, through the coupling with higher level models, how those mechanisms impact experimental observables in irradiated materials. Lastly, we discuss the importance of these types of simulations in the context of predicting material behavior.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1440496

Alternate ID(s):: OSTI ID: 1991637

Report Number(s):: LA-UR-18-21071; TRN: US1900756

Journal Information:: Computational Materials Science, Vol. 147, Issue C; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 8 works

Citation information provided by
Web of Science

References (48)

Dynamics of Radiation Damage Gibson, J. B.; Goland, A. N.; Milgram, M. Physical Review, Vol. 120, Issue 4 https://doi.org/10.1103/PhysRev.120.1229	journal	November 1960
Diffusion path for an Al adatom on Al(001) Feibelman, Peter J. Physical Review Letters, Vol. 65, Issue 6 https://doi.org/10.1103/PhysRevLett.65.729	journal	August 1990
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 115, Issue 21 https://doi.org/10.1063/1.1415500	journal	December 2001
Extending the Time Scale in Atomistic Simulation of Materials Voter, Arthur F.; Montalenti, Francesco; Germann, Timothy C. Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.112601.141541	journal	August 2002
The parallel replica dynamics method – Coming of age Perez, Danny; Uberuaga, Blas P.; Voter, Arthur F. Computational Materials Science, Vol. 100 https://doi.org/10.1016/j.commatsci.2014.12.011	journal	April 2015
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling Torrie, G. M.; Valleau, J. P. Journal of Computational Physics, Vol. 23, Issue 2 https://doi.org/10.1016/0021-9991(77)90121-8	journal	February 1977
Replica-exchange molecular dynamics method for protein folding Sugita, Yuji; Okamoto, Yuko Chemical Physics Letters, Vol. 314, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)01123-9	journal	November 1999
Escaping free-energy minima Laio, A.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.202427399	journal	September 2002
Parallel replica method for dynamics of infrequent events Voter, Arthur F. Physical Review B, Vol. 57, Issue 22 https://doi.org/10.1103/PhysRevB.57.R13985	journal	June 1998
Temperature-accelerated dynamics for simulation of infrequent events So/rensen, Mads R.; Voter, Arthur F. The Journal of Chemical Physics, Vol. 112, Issue 21 https://doi.org/10.1063/1.481576	journal	June 2000
Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events Voter, Arthur F. Physical Review Letters, Vol. 78, Issue 20 https://doi.org/10.1103/PhysRevLett.78.3908	journal	May 1997
The Modern Temperature-Accelerated Dynamics Approach Zamora, Richard J.; Uberuaga, Blas P.; Perez, Danny Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-chembioeng-080615-033608	journal	June 2016
Long-Time Dynamics through Parallel Trajectory Splicing Perez, Danny; Cubuk, Ekin D.; Waterland, Amos Journal of Chemical Theory and Computation, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jctc.5b00916	journal	December 2015
A mathematical formalization of the parallel replica dynamics Le Bris, Claude; Lelièvre, Tony; Luskin, Mitchell Monte Carlo Methods and Applications, Vol. 18, Issue 2 https://doi.org/10.1515/mcma-2012-0003	journal	January 2012
The Activated Complex in Chemical Reactions Eyring, Henry The Journal of Chemical Physics, Vol. 3, Issue 2 https://doi.org/10.1063/1.1749604	journal	February 1935
Development of transition-state theory Laidler, Keith J.; King, M. Christine The Journal of Physical Chemistry, Vol. 87, Issue 15 https://doi.org/10.1021/j100238a002	journal	July 1983
Current Status of Transition-State Theory Truhlar, Donald G.; Garrett, Bruce C.; Klippenstein, Stephen J. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp953748q	journal	January 1996
Local hyperdynamics Kim, Soo Young; Perez, Danny; Voter, Arthur F. The Journal of Chemical Physics, Vol. 139, Issue 14 https://doi.org/10.1063/1.4824389	journal	October 2013
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
Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics Zamora, Richard J.; Voter, Arthur F.; Perez, Danny SIMULATION, Vol. 92, Issue 12 https://doi.org/10.1177/0037549716674806	journal	October 2016
Frequency factors and isotope effects in solid state rate processes Vineyard, George H. Journal of Physics and Chemistry of Solids, Vol. 3, Issue 1-2 https://doi.org/10.1016/0022-3697(57)90059-8	journal	January 1957
Hyperdynamics boost factor achievable with an ideal bias potential Huang, Chen; Perez, Danny; Voter, Arthur F. The Journal of Chemical Physics, Vol. 143, Issue 7 https://doi.org/10.1063/1.4928636	journal	August 2015
Accelerated molecular dynamics with the bond-boost method Miron, Radu A.; Fichthorn, Kristen A. The Journal of Chemical Physics, Vol. 119, Issue 12 https://doi.org/10.1063/1.1603722	journal	September 2003
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
GULP: A computer program for the symmetry-adapted simulation of solids Gale, Julian D. Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 4 https://doi.org/10.1039/a606455h	journal	January 1997
Story of stacking fault tetrahedra Kiritani, M. Materials Chemistry and Physics, Vol. 50, Issue 2 https://doi.org/10.1016/S0254-0584(97)80250-7	journal	September 1997
Mobility and coalescence of stacking fault tetrahedra in Cu Martínez, Enrique; Uberuaga, Blas P. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep09084	journal	March 2015
II. Effect of oxygen and helium on void formation in metals Zinkle, S. J.; Wolfer, W. G.; Kulcinski, G. L. Philosophical Magazine A, Vol. 55, Issue 1 https://doi.org/10.1080/01418618708209804	journal	January 1987
Direct Transformation of Vacancy Voids to Stacking Fault Tetrahedra Uberuaga, B. P.; Hoagland, R. G.; Voter, A. F. Physical Review Letters, Vol. 99, Issue 13 https://doi.org/10.1103/PhysRevLett.99.135501	journal	September 2007
Study of Ionization-Induced Radiation Damage in MgO Chen, Y.; Sibley, W. A. Physical Review, Vol. 154, Issue 3 https://doi.org/10.1103/PhysRev.154.842	journal	February 1967
Neutron irradiation damage in MgO, Al2O3 and MgAl2O4 ceramics Clinard, F. W.; Hurley, G. F.; Hobbs, L. W. Journal of Nuclear Materials, Vol. 108-109 https://doi.org/10.1016/0022-3115(82)90538-4	journal	July 1982
Kinetics of point defects in electron irradiated MgO Kinoshita, Chiken; Hayashi, Kazunori; Kitajima, Sadakichi Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 1, Issue 2-3 https://doi.org/10.1016/0168-583X(84)90071-5	journal	February 1984
Calculations of collision cascades in oxide ceramics MgO and α-Al2O3 Iguchi, E.; Otake, K.; Yamamoto, T. Journal of Nuclear Materials, Vol. 169 https://doi.org/10.1016/0022-3115(89)90520-5	journal	December 1989
Molecular dynamics study of the threshold displacement energy in MgO Park, Byeongwon; Weber, William J.; Corrales, L. René Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 166-167 https://doi.org/10.1016/S0168-583X(99)00694-1	journal	May 2000
Structure and Mobility of Defects Formed from Collision Cascades in MgO Uberuaga, B. P.; Smith, R.; Cleave, A. R. Physical Review Letters, Vol. 92, Issue 11 https://doi.org/10.1103/PhysRevLett.92.115505	journal	March 2004
Dynamical simulations of radiation damage and defect mobility in MgO Uberuaga, B. P.; Smith, R.; Cleave, A. R. Physical Review B, Vol. 71, Issue 10 https://doi.org/10.1103/PhysRevB.71.104102	journal	March 2005
Accelerated molecular dynamics simulations of interstitial clusters in pure and Al-doped MgO Uberuaga, B. P.; Smith, R.; Cleave, A. R. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 250, Issue 1-2 https://doi.org/10.1016/j.nimb.2006.04.078	journal	September 2006
Helium induced nanoscopic morphology on tungsten under fusion relevant plasma conditions Baldwin, M. J.; Doerner, R. P. Nuclear Fusion, Vol. 48, Issue 3 https://doi.org/10.1088/0029-5515/48/3/035001	journal	January 2008
Some properties of crystals of silver chloride containing traces of copper chlorides Parasnis, A. S.; Mitchell, J. W.; Wills, H. H. Philosophical Magazine, Vol. 4, Issue 38 https://doi.org/10.1080/14786435908243253	journal	February 1959
The role of vacancies and dislocations in the nucleation and growth of gas bubbles in irradiated fissile material Greenwood, G. W.; Foreman, A. J. E.; Rimmer, D. E. Journal of Nuclear Materials, Vol. 1, Issue 4 https://doi.org/10.1016/0022-3115(59)90030-3	journal	December 1959
The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions Perez, Danny; Sandoval, Luis; Blondel, Sophie Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-02428-2	journal	May 2017
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
Interaction of small mobile stacking fault tetrahedra with free surfaces, dislocations, and interfaces in Cu and Cu-Nb Martínez, Enrique; Uberuaga, Blas P.; Beyerlein, Irene J. Physical Review B, Vol. 93, Issue 5 https://doi.org/10.1103/PhysRevB.93.054105	journal	February 2016
Exploring long-time response to radiation damage in MgO Uberuaga, B. P.; Smith, R.; Cleave, A. R. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 228, Issue 1-4 https://doi.org/10.1016/j.nimb.2004.10.055	journal	January 2005
Structure and mobility of radiation-induced defects in MgO Uberuaga, Blas Pedro; Voter, Arthur F.; Sickafus, Kurt E. Journal of Computer-Aided Materials Design, Vol. 14, Issue S1 https://doi.org/10.1007/s10820-007-9085-6	journal	December 2007
Growth of Interstitial Type Dislocation Loops and Vacancy Mobility in Electron Irradiated Metals Kiritani, Michio; Yoshida, Naoaki; Takata, Hiroshi Journal of the Physical Society of Japan, Vol. 38, Issue 6 https://doi.org/10.1143/JPSJ.38.1677	journal	June 1975
Kinetically driven point-defect clustering in irradiated MgO by molecular-dynamics simulation Aidhy, Dilpuneet S.; Millett, Paul C.; Wolf, Dieter Scripta Materialia, Vol. 60, Issue 8 https://doi.org/10.1016/j.scriptamat.2008.12.052	journal	April 2009
Diffusion of oxygen interstitials in UO2+ using kinetic Monte Carlo simulations: Role of O/M ratio and sensitivity analysis Behera, Rakesh K.; Watanabe, Taku; Andersson, David A. Journal of Nuclear Materials, Vol. 472 https://doi.org/10.1016/j.jnucmat.2016.02.003	journal	April 2016