Comparative study of boundary conditions for molecular dynamics simulations of solids at low temperature

Jerry Z. Yang, Xiantao Li

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We present some comparative studies on various boundary conditions for molecular dynamics simulations of crystalline solids. We focus on the effectiveness of these boundary conditions in suppressing boundary reflections. As a quantitative comparison, we compute the reflection coefficients for these methods. Applications to fracture simulations are then demonstrated for problems including brittle cracks in a body-centered-cubic crystal and ductile cracks in a face-centered-cubic metal.

Original languageEnglish (US)
Article number224111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number22
DOIs
StatePublished - Jun 27 2006

Fingerprint

Molecular dynamics
cracks
Boundary conditions
boundary conditions
molecular dynamics
Cracks
Computer simulation
simulation
Metals
Crystalline materials
reflectance
Temperature
Crystals
metals
crystals

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "We present some comparative studies on various boundary conditions for molecular dynamics simulations of crystalline solids. We focus on the effectiveness of these boundary conditions in suppressing boundary reflections. As a quantitative comparison, we compute the reflection coefficients for these methods. Applications to fracture simulations are then demonstrated for problems including brittle cracks in a body-centered-cubic crystal and ductile cracks in a face-centered-cubic metal.",
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