Discovering mechanisms relevant for radiation damage evolution
Abstract
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.
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22)
- OSTI Identifier:
- 1440496
- Report Number(s):
- LA-UR-18-21071
Journal ID: ISSN 0927-0256; TRN: US1900756
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 147; Journal Issue: C; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Reactions; Kinetics; Long time scales; Radiation damage
Citation Formats
Uberuaga, Blas Pedro, Martinez, Enrique Saez, Perez, Danny, and Voter, Arthur Ford. Discovering mechanisms relevant for radiation damage evolution. United States: N. p., 2018.
Web. doi:10.1016/j.commatsci.2018.01.052.
Uberuaga, Blas Pedro, Martinez, Enrique Saez, Perez, Danny, & Voter, Arthur Ford. Discovering mechanisms relevant for radiation damage evolution. United States. https://doi.org/10.1016/j.commatsci.2018.01.052
Uberuaga, Blas Pedro, Martinez, Enrique Saez, Perez, Danny, and Voter, Arthur Ford. Thu .
"Discovering mechanisms relevant for radiation damage evolution". United States. https://doi.org/10.1016/j.commatsci.2018.01.052. https://www.osti.gov/servlets/purl/1440496.
@article{osti_1440496,
title = {Discovering mechanisms relevant for radiation damage evolution},
author = {Uberuaga, Blas Pedro and Martinez, Enrique Saez and Perez, Danny and Voter, Arthur Ford},
abstractNote = {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.},
doi = {10.1016/j.commatsci.2018.01.052},
journal = {Computational Materials Science},
number = C,
volume = 147,
place = {United States},
year = {2018},
month = {2}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 7 works
Citation information provided by
Web of Science
Web of Science
Figures / Tables:
Figure 1: Three accelerated molecular dynamics methods have been developed to extend the time scale of atomistic simulations. While the goal is the same, the premise behind each method differs.
All figures and tables
(8 total)
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Dynamics of Radiation Damage
journal, November 1960
- Gibson, J. B.; Goland, A. N.; Milgram, M.
- Physical Review, Vol. 120, Issue 4
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 115, Issue 21
Extending the Time Scale in Atomistic Simulation of Materials
journal, August 2002
- Voter, Arthur F.; Montalenti, Francesco; Germann, Timothy C.
- Annual Review of Materials Research, Vol. 32, Issue 1
The parallel replica dynamics method – Coming of age
journal, April 2015
- Perez, Danny; Uberuaga, Blas P.; Voter, Arthur F.
- Computational Materials Science, Vol. 100
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
journal, February 1977
- Torrie, G. M.; Valleau, J. P.
- Journal of Computational Physics, Vol. 23, Issue 2
Escaping free-energy minima
journal, September 2002
- Laio, A.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
Temperature-accelerated dynamics for simulation of infrequent events
journal, June 2000
- So/rensen, Mads R.; Voter, Arthur F.
- The Journal of Chemical Physics, Vol. 112, Issue 21
Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
journal, May 1997
- Voter, Arthur F.
- Physical Review Letters, Vol. 78, Issue 20
The Modern Temperature-Accelerated Dynamics Approach
journal, June 2016
- Zamora, Richard J.; Uberuaga, Blas P.; Perez, Danny
- Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1
Long-Time Dynamics through Parallel Trajectory Splicing
journal, December 2015
- Perez, Danny; Cubuk, Ekin D.; Waterland, Amos
- Journal of Chemical Theory and Computation, Vol. 12, Issue 1
A mathematical formalization of the parallel replica dynamics
journal, January 2012
- Le Bris, Claude; Lelièvre, Tony; Luskin, Mitchell
- Monte Carlo Methods and Applications, Vol. 18, Issue 2
The Activated Complex in Chemical Reactions
journal, February 1935
- Eyring, Henry
- The Journal of Chemical Physics, Vol. 3, Issue 2
Development of transition-state theory
journal, July 1983
- Laidler, Keith J.; King, M. Christine
- The Journal of Physical Chemistry, Vol. 87, Issue 15
Current Status of Transition-State Theory
journal, January 1996
- Truhlar, Donald G.; Garrett, Bruce C.; Klippenstein, Stephen J.
- The Journal of Physical Chemistry, Vol. 100, Issue 31
Local hyperdynamics
journal, October 2013
- Kim, Soo Young; Perez, Danny; Voter, Arthur F.
- The Journal of Chemical Physics, Vol. 139, Issue 14
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics
journal, October 2016
- Zamora, Richard J.; Voter, Arthur F.; Perez, Danny
- SIMULATION, Vol. 92, Issue 12
Frequency factors and isotope effects in solid state rate processes
journal, January 1957
- Vineyard, George H.
- Journal of Physics and Chemistry of Solids, Vol. 3, Issue 1-2
Hyperdynamics boost factor achievable with an ideal bias potential
journal, August 2015
- Huang, Chen; Perez, Danny; Voter, Arthur F.
- The Journal of Chemical Physics, Vol. 143, Issue 7
Accelerated molecular dynamics with the bond-boost method
journal, September 2003
- Miron, Radu A.; Fichthorn, Kristen A.
- The Journal of Chemical Physics, Vol. 119, Issue 12
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
GULP: A computer program for the symmetry-adapted simulation of solids
journal, January 1997
- Gale, Julian D.
- Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 4
Story of stacking fault tetrahedra
journal, September 1997
- Kiritani, M.
- Materials Chemistry and Physics, Vol. 50, Issue 2
Mobility and coalescence of stacking fault tetrahedra in Cu
journal, March 2015
- Martínez, Enrique; Uberuaga, Blas P.
- Scientific Reports, Vol. 5, Issue 1
II. Effect of oxygen and helium on void formation in metals
journal, January 1987
- Zinkle, S. J.; Wolfer, W. G.; Kulcinski, G. L.
- Philosophical Magazine A, Vol. 55, Issue 1
Direct Transformation of Vacancy Voids to Stacking Fault Tetrahedra
journal, September 2007
- Uberuaga, B. P.; Hoagland, R. G.; Voter, A. F.
- Physical Review Letters, Vol. 99, Issue 13
Study of Ionization-Induced Radiation Damage in MgO
journal, February 1967
- Chen, Y.; Sibley, W. A.
- Physical Review, Vol. 154, Issue 3
Neutron irradiation damage in MgO, Al2O3 and MgAl2O4 ceramics
journal, July 1982
- Clinard, F. W.; Hurley, G. F.; Hobbs, L. W.
- Journal of Nuclear Materials, Vol. 108-109
Kinetics of point defects in electron irradiated MgO
journal, February 1984
- 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
Calculations of collision cascades in oxide ceramics MgO and α-Al2O3
journal, December 1989
- Iguchi, E.; Otake, K.; Yamamoto, T.
- Journal of Nuclear Materials, Vol. 169
Molecular dynamics study of the threshold displacement energy in MgO
journal, May 2000
- 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
Structure and Mobility of Defects Formed from Collision Cascades in MgO
journal, March 2004
- Uberuaga, B. P.; Smith, R.; Cleave, A. R.
- Physical Review Letters, Vol. 92, Issue 11
Dynamical simulations of radiation damage and defect mobility in MgO
journal, March 2005
- Uberuaga, B. P.; Smith, R.; Cleave, A. R.
- Physical Review B, Vol. 71, Issue 10
Accelerated molecular dynamics simulations of interstitial clusters in pure and Al-doped MgO
journal, September 2006
- 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
Helium induced nanoscopic morphology on tungsten under fusion relevant plasma conditions
journal, January 2008
- Baldwin, M. J.; Doerner, R. P.
- Nuclear Fusion, Vol. 48, Issue 3
Some properties of crystals of silver chloride containing traces of copper chlorides
journal, February 1959
- Parasnis, A. S.; Mitchell, J. W.; Wills, H. H.
- Philosophical Magazine, Vol. 4, Issue 38
The role of vacancies and dislocations in the nucleation and growth of gas bubbles in irradiated fissile material
journal, December 1959
- Greenwood, G. W.; Foreman, A. J. E.; Rimmer, D. E.
- Journal of Nuclear Materials, Vol. 1, Issue 4
The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions
journal, May 2017
- Perez, Danny; Sandoval, Luis; Blondel, Sophie
- Scientific Reports, Vol. 7, Issue 1
MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion
journal, December 2013
- Martin-Bragado, Ignacio; Rivera, Antonio; Valles, Gonzalo
- Computer Physics Communications, Vol. 184, Issue 12
Interaction of small mobile stacking fault tetrahedra with free surfaces, dislocations, and interfaces in Cu and Cu-Nb
journal, February 2016
- Martínez, Enrique; Uberuaga, Blas P.; Beyerlein, Irene J.
- Physical Review B, Vol. 93, Issue 5
Exploring long-time response to radiation damage in MgO
journal, January 2005
- 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
Structure and mobility of radiation-induced defects in MgO
journal, December 2007
- Uberuaga, Blas Pedro; Voter, Arthur F.; Sickafus, Kurt E.
- Journal of Computer-Aided Materials Design, Vol. 14, Issue S1
Growth of Interstitial Type Dislocation Loops and Vacancy Mobility in Electron Irradiated Metals
journal, June 1975
- Kiritani, Michio; Yoshida, Naoaki; Takata, Hiroshi
- Journal of the Physical Society of Japan, Vol. 38, Issue 6
Kinetically driven point-defect clustering in irradiated MgO by molecular-dynamics simulation
journal, April 2009
- Aidhy, Dilpuneet S.; Millett, Paul C.; Wolf, Dieter
- Scripta Materialia, Vol. 60, Issue 8
Diffusion of oxygen interstitials in UO2+ using kinetic Monte Carlo simulations: Role of O/M ratio and sensitivity analysis
journal, April 2016
- Behera, Rakesh K.; Watanabe, Taku; Andersson, David A.
- Journal of Nuclear Materials, Vol. 472
Figures / Tables found in this record:
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.