Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.
- San Diego State University
- U. S. Department of Energy, NNSA
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.
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 966942
- Report Number(s):
- SAND2009-6226; TRN: US200923%%9
- Country of Publication:
- United States
- Language:
- English
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Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing
Related Subjects
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
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