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Title: Synchronous parallel spatially resolved stochastic cluster dynamics

Abstract

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.

Authors:
 [1];  [2];  [3];  [4]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Georgia Inst. of Technology, Atlanta, GA (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Georgia Inst. of Technology, Atlanta, GA (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1422960
Alternate Identifier(s):
OSTI ID: 1341114
Report Number(s):
LA-UR-15-26057
Journal ID: ISSN 0927-0256
Grant/Contract Number:
AC52-06NA25396; AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 120; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; Cluster dynamics; kinetic Monte Carlo; Parallel

Citation Formats

Dunn, Aaron, Dingreville, Rémi, Martínez, Enrique, and Capolungo, Laurent. Synchronous parallel spatially resolved stochastic cluster dynamics. United States: N. p., 2016. Web. doi:10.1016/j.commatsci.2016.04.013.
Dunn, Aaron, Dingreville, Rémi, Martínez, Enrique, & Capolungo, Laurent. Synchronous parallel spatially resolved stochastic cluster dynamics. United States. doi:10.1016/j.commatsci.2016.04.013.
Dunn, Aaron, Dingreville, Rémi, Martínez, Enrique, and Capolungo, Laurent. Sat . "Synchronous parallel spatially resolved stochastic cluster dynamics". United States. doi:10.1016/j.commatsci.2016.04.013. https://www.osti.gov/servlets/purl/1422960.
@article{osti_1422960,
title = {Synchronous parallel spatially resolved stochastic cluster dynamics},
author = {Dunn, Aaron and Dingreville, Rémi and Martínez, Enrique and Capolungo, Laurent},
abstractNote = {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.},
doi = {10.1016/j.commatsci.2016.04.013},
journal = {Computational Materials Science},
number = C,
volume = 120,
place = {United States},
year = {Sat Apr 23 00:00:00 EDT 2016},
month = {Sat Apr 23 00:00:00 EDT 2016}
}

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