Traction boundary conditions for molecular static simulations

Xiantao Li, Jianfeng Lu

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


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
StatePublished - Aug 15 2016

All Science Journal Classification (ASJC) codes

  • Computational Mechanics
  • Mechanics of Materials
  • Mechanical Engineering
  • General Physics and Astronomy
  • Computer Science Applications


Dive into the research topics of 'Traction boundary conditions for molecular static simulations'. Together they form a unique fingerprint.

Cite this