Open AccessCrossing the mesoscale no-man<U+2019>s land via parallel kinetic Monte Carlo.
Author(s) -
Cristina GarciaCardona,
Gregory J. Wagner,
Veena Tikare,
Elizabeth A. Holm,
Steven J. Plimpton,
A.L. Thompson,
Alexander Slepoy,
Xiaowang Zhou,
Corbett Chandler. Battaile,
Michael Chandross
Publication year - 2009
Language(s) - English
Resource type - Reports
DOI - 10.2172/966942
Subject(s) - kinetic monte carlo , monte carlo method , statistical physics , mesoscale meteorology , kinetic energy , dynamic monte carlo method , diffusion , computational science , computer science , physics , mathematics , classical mechanics , meteorology , thermodynamics , statistics
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
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