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 journalArticle

5 Citations (Scopus)

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

Fingerprint

Interatomic Potential
Molecular Dynamics
dynamic models
Molecular dynamics
Dynamic models
Numerical methods
Dynamic Model
Momentum
Physics
Fluxes
molecular dynamics
momentum
Atoms
Control Volume
Computer simulation
Energy
Analytical Methods
Molecular Dynamics Simulation
Numerical Methods
physics

All Science Journal Classification (ASJC) codes

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

Cite this

@article{fcda6f89dd5a4b3494aa39207a482416,
title = "On consistent definitions of momentum and energy fluxes for molecular dynamics models with multi-body interatomic potentials",
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.",
author = "Xiaojie Wu and Xiantao Li",
year = "2015",
month = "1",
day = "1",
doi = "10.1088/0965-0393/23/1/015003",
language = "English (US)",
volume = "23",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP Publishing Ltd.",
number = "1",

}

TY - JOUR

T1 - On consistent definitions of momentum and energy fluxes for molecular dynamics models with multi-body interatomic potentials

AU - Wu, Xiaojie

AU - Li, Xiantao

PY - 2015/1/1

Y1 - 2015/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84919607836&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84919607836&partnerID=8YFLogxK

U2 - 10.1088/0965-0393/23/1/015003

DO - 10.1088/0965-0393/23/1/015003

M3 - Article

AN - SCOPUS:84919607836

VL - 23

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 1

M1 - 015003

ER -