Traction boundary conditions for molecular static simulations

Xiantao Li, Jianfeng Lu

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

This paper presents a consistent approach to prescribe traction boundary conditions in atomistic models. Due to the typical multiple-neighbor interactions, finding an appropriate boundary condition that models a desired traction is a non-trivial task. We first present a one-dimensional example, which demonstrates how such boundary conditions can be formulated. We further analyze the stability, and derive its continuum limit. We also show how the boundary conditions can be extended to higher dimensions with an application to a dislocation dipole problem under shear stress.

Original languageEnglish (US)
Pages (from-to)310-329
Number of pages20
JournalComputer Methods in Applied Mechanics and Engineering
Volume308
DOIs
StatePublished - Aug 15 2016

Fingerprint

traction
Boundary conditions
boundary conditions
simulation
shear stress
Shear stress
dipoles
continuums
interactions

All Science Journal Classification (ASJC) codes

  • Computational Mechanics
  • Mechanics of Materials
  • Mechanical Engineering
  • Physics and Astronomy(all)
  • Computer Science Applications

Cite this

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Traction boundary conditions for molecular static simulations. / Li, Xiantao; Lu, Jianfeng.

In: Computer Methods in Applied Mechanics and Engineering, Vol. 308, 15.08.2016, p. 310-329.

Research output: Contribution to journalArticle

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