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

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

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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)

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

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

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1440496

Alternate ID(s):: OSTI ID: 1991637

Report Number(s):: LA-UR--18-21071

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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