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Title: 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.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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. https://doi.org/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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure 1 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.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.