Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.

Garcia Cardona, Cristina (San Diego State University) ; Webb, Edmund Blackburn, III ; Wagner, Gregory John ; Tikare, Veena ; Holm, Elizabeth Ann ; Plimpton, Steven James ; Thompson, Aidan Patrick ; Slepoy, Alexander (U. S. Department of Energy, NNSA) ; Zhou, Xiao

关键词: ALGORITHMS;    S CODES;    PARALLEL PROCESSING;    BUBBLES;    DEFECTS;    DIFFUSION;    ERBIUM HYDRIDES;    GRAIN GROWTH;    KINETICS;    MONTE CARLO METHOD Monte Carlo method.;    Mesoscale-materials;    Continuum Mechanics and Mechanics of Materials;   

DOI  :  10.2172/966942
RP-ID  :  SAND2009-6226
PID  :  OSTI ID: 966942
Others  :  TRN: US200923%%9

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来源: SciTech Connect

【 摘 要 】

The kinetic Monte Carlo method and its variants are powerful tools for modeling materials at the mesoscale, meaning at length and time scales in between the atomic and continuum. We have completed a 3 year LDRD project with the goal of developing a parallel kinetic Monte Carlo capability and applying it to materials modeling problems of interest to Sandia. In this report we give an overview of the methods and algorithms developed, and describe our new open-source code called SPPARKS, for Stochastic Parallel PARticle Kinetic Simulator. We also highlight the development of several Monte Carlo models in SPPARKS for specific materials modeling applications, including grain growth, bubble formation, diffusion in nanoporous materials, defect formation in erbium hydrides, and surface growth and evolution.