Synchronous parallel spatially resolved stochastic cluster dynamics

Dunn, Aaron; Dingreville, Rémi; Martínez, Enrique; Capolungo, Laurent

doi:10.1016/j.commatsci.2016.04.013

Title: Synchronous parallel spatially resolved stochastic cluster dynamics

Journal Article · Sat Apr 23 00:00:00 EDT 2016 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2016.04.013· OSTI ID:1422960

Dunn, Aaron ^[1]; Dingreville, Rémi ^[2]; Martínez, Enrique ^[3]; Capolungo, Laurent ^[4]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Georgia Inst. of Technology, Atlanta, GA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)

In this work, a spatially resolved stochastic cluster dynamics (SRSCD) model for radiation damage accumulation in metals is implemented using a synchronous parallel kinetic Monte Carlo algorithm. The parallel algorithm is shown to significantly increase the size of representative volumes achievable in SRSCD simulations of radiation damage accumulation. Additionally, weak scaling performance of the method is tested in two cases: (1) an idealized case of Frenkel pair diffusion and annihilation, and (2) a characteristic example problem including defect cluster formation and growth in α-Fe. For the latter case, weak scaling is tested using both Frenkel pair and displacement cascade damage. To improve scaling of simulations with cascade damage, an explicit cascade implantation scheme is developed for cases in which fast-moving defects are created in displacement cascades. For the first time, simulation of radiation damage accumulation in nanopolycrystals can be achieved with a three dimensional rendition of the microstructure, allowing demonstration of the effect of grain size on defect accumulation in Frenkel pair-irradiated α-Fe.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396; AC04-94AL85000

OSTI ID:: 1422960

Alternate ID(s):: OSTI ID: 1341114

Report Number(s):: LA-UR-15-26057; TRN: US1801676

Journal Information:: Computational Materials Science, Vol. 120, Issue C; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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