On Consistent Definitions of Momentum and Energy Fluxes for Molecular Dynamics Models with Multi-body Interatomic Potentials
arXiv:1406.0925 · doi:10.1088/0965-0393/23/1/015003
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.
arXiv comment27 pages, 12 figures
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