Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing

Mitchell, John A.; Abdeljawad, Fadi; Battaile, Corbett; Garcia-Cardona, Cristina; Holm, Elizabeth A.; Homer, Eric R.; Madison, Jon; Rodgers, Theron M.; Thompson, Aidan P.; Tikare, Veena; Webb, Ed; Plimpton, Steven J.

doi:10.1088/1361-651X/accc4b

Title: Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing

Journal Article · 08 May 2023 · Modelling and Simulation in Materials Science and Engineering

DOI: https://doi.org/10.1088/1361-651X/accc4b · OSTI ID:1973040

Mitchell, John A.; Abdeljawad, Fadi; Battaile, Corbett; Garcia-Cardona, Cristina; Holm, Elizabeth A.;

; Madison, Jon;

;

; Tikare, Veena; Webb, Ed;

Abstract SPPARKS is an open-source parallel simulation code for developing and running various kinds of on-lattice Monte Carlo models at the atomic or meso scales. It can be used to study the properties of solid-state materials as well as model their dynamic evolution during processing. The modular nature of the code allows new models and diagnostic computations to be added without modification to its core functionality, including its parallel algorithms. A variety of models for microstructural evolution (grain growth), solid-state diffusion, thin film deposition, and additive manufacturing (AM) processes are included in the code. SPPARKS can also be used to implement grid-based algorithms such as phase field or cellular automata models, to run either in tandem with a Monte Carlo method or independently. For very large systems such as AM applications, the Stitch I/O library is included, which enables only a small portion of a huge system to be resident in memory. In this paper we describe SPPARKS and its parallel algorithms and performance, explain how new Monte Carlo models can be added, and highlight a variety of applications which have been developed within the code.

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Sponsoring Organization:: USDOE

OSTI ID:: 1973040

Alternate ID(s):: OSTI ID: 2311606; OSTI ID: 1969590

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 5 Vol. 31; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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