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首页> 外文期刊>Numerical Heat Transfer, Part B. Fundamentals: An International Journal of Computation and Methodology >On parallel nonequilibrium molecular dynamics simulations of heat conduction in heterogeneous materials with three-body potentials: Si/Ge superlattice
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On parallel nonequilibrium molecular dynamics simulations of heat conduction in heterogeneous materials with three-body potentials: Si/Ge superlattice

机译：关于具有三体势的异质材料中Si / Ge超晶格的热传导的并行非平衡分子动力学模拟

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摘要

Parallelization strategies for nonequilibrium molecular dynamics (NEMD) simulations of heat conduction in heterogeneous materials are presented. In particular, a previously published algorithm involving the pair decomposition of three-body potentials is extended for heterogeneous materials. In addition, a novel and linear scaling scheme, also based on pair decomposition of three-body terms, is introduced for the calculation of the heat flux. The distributed-computing-based implementation of this algorithm is outlined and its speed-up characteristics are demonstrated to be close to ideal. Example NEMD simulations using the new algorithm are performed for the Si/Ge superlattice based on the three-body Stillinger-Weber potential.
机译：提出了非均质分子动力学（NEMD）模拟的非均质材料中导热的并行化策略。特别是，针对异质材料扩展了涉及三体电势对分解的先前发布的算法。另外，还基于三体项的对分解引入了一种新颖的线性缩放方案，用于计算热通量。概述了该算法基于分布式计算的实现，并证明了其加速特性接近理想状态。基于三体Stillinger-Weber势，针对Si / Ge超晶格执行了使用新算法的示例NEMD仿真。

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