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arXiv · 1406.0925

On Consistent Definitions of Momentum and Energy Fluxes for Molecular Dynamics Models with Multi-body Interatomic Potentials

Xiaojie Wu·Xiantao Li
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Abstract

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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Xiaojie Wu, Xiantao Li. 2014-06-09. On Consistent Definitions of Momentum and Energy Fluxes for Molecular Dynamics Models with Multi-body Interatomic Potentials. https://doi.org/10.1088/0965-0393%2F23%2F1%2F015003

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