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

作     者：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. 

作者机构：Sandia Natl Labs Albuquerque NM 87123 USA Clemson Univ Dept Mech Engn Dept Mat Sci & Engn Clemson SC USA Los Alamos Natl Lab Los Alamos NM USA Univ Michigan Ann Arbor MI USA Brigham Young Univ Provo UT USA IAEA Vienna Austria Lehigh Univ Bethlehem PA USA 

出 版 物：《MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING》 (材料科学与工程中的模型建立与模拟)

年 卷 期：2023年第31卷第5期

页      面：055001-055001页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：DOE/NNSA US National Science Foundation [CMMI-1826218, DMR-2118945] Laboratory Directed Research and Development program at Sandia National Laboratories [FA8650-19-2-5209] U.S. Department of Energy (DOE) United States Air Force D3OM2S Center of Excellence DE-NA0003525 

主　　题：SPPARKS materials processing kinetic Monte Carlo Metropolis Monte Carlo on-lattice Monte Carlo parallel algorithms 

摘      要：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.