On consistent definitions of momentum and energy fluxes for molecular dynamics models with multi-body interatomic potentials

Xiaojie Wu, Xiantao Li

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Results from molecular dynamics simulations often need to be further processed to understand the physics on a larger scale. This paper considers the definitions of momentum and energy fluxes obtained from a control-volume approach. To assess the validity of these defined quantities, two consistency criteria are proposed. As examples, the embedded atom potential and the Tersoff potential are considered. The consistency is verified using analytical and numerical methods.

Original languageEnglish (US)
Article number015003
JournalModelling and Simulation in Materials Science and Engineering
Volume23
Issue number1
DOIs
StatePublished - Jan 1 2015

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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