LABORATORY
Sandia National Laboratories (SNL)
CAPABILITY EXPERT
John Mitchell, Aidan Thompson, Steven Plimpton
CLASS
Computational Tools and Modeling
WATER-SPLITTING TECHNOLOGY
High-Temperature Electrolysis (HTE)
Photoelectrochemical (PEC)
Description
SPPARKS is a parallel Monte Carlo code for on-lattice and off-lattice models that includes algorithms for kinetic Monte Carlo (KMC), rejection kinetic Monte Carlo (rKMC), and Metropolis Monte Carlo (MMC). It implements several KMC solvers whose serial computational complexity ranges from O(N) to O(NlogN) to O(1) in the number of events N owned by a processor. It has been applied to many oxide microstructural evolution processes such as sintering, Ostwald ripening, devitrification of grain boundary and more. The code is designed to be easy to modify or extended with new functionality.
Capability Bounds
To run on a variety of platforms from single processor, small machines to massively parallel computers.
Unique Aspects
Simulation capabilities for a wide range of microstructural evolution processes such as grain growth, diffusion-controlled phase transformations, two-phase coarsening, deposition by CVD and other processes, recrystallization, welding, and more.
Availability
Open source code available under a GPL license.
Benefit
Investigating and modeling mesoscale behavior in materials, and at interfaces such as grain boundaries, will enable the exploration and virtual testing of mitigation strategies to prevent material failure.
Images
Grain growth during welding.
References
Crossing the Mesoscale No-Man's Land via Parallel Kinetic Monte Carlo, S. Plimpton, C. Battaile, M. Chandross, L. Holm, A. Thompson, V. Tikare, G. Wagner, E. Webb, X. Zhou, C. Garcia Cardona, A. Slepoy, Sandia report SAND2009-6226, October 2009.
Hybrid Potts-Phase Field Model for Coupled Microstructural-Compositional Evolution, E.R. Homer, V. Tikare, E.A. Holm, Comp. Mater. Sci., 69 414–423 (2013).
A hybrid simulation methodology for modeling dynamic recrystallization in UO2 LWR nuclear fuels, J. Madison, V. Tikare and E.A. Holm, J. Nucl. Mater., 425 173-180 (2012).
Website: http://spparks.sandia.gov.
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