多体原子间相互作用势分子动力学模型动量和能量通量的一致定义
On Consistent Definitions of Momentum and Energy Fluxes for Molecular Dynamics Models with Multi-body Interatomic Potentials
摘要：
本文提出了一个检验分子动力学中连续统量定义一致性的两级准则。作为例子，我们采用控制体积法，导出了EAM势和Tersoff势的力和能流的定义，并给出了计算的伪代码。然后，我们通过解析和数值方法验证了定义的一致性。
英文摘要：
In this paper, we propose a two-level criteria to check the consistency of the definitions of continuum quantities in Molecular Dynamics. As examples, we follow the control- volume approach, derive the definitions of the tractions and energy fluxes for EAM potential and Tersoff potential, and provide the pseudo code the computing. Then, we verify the consistency of the definitions by analytical and numerical methods.
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