Traction boundary conditions for molecular static simulations

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Li, X; Lu, J

Published Date

  • August 15, 2016

Published In

Volume / Issue

  • 308 /

Start / End Page

  • 310 - 329

International Standard Serial Number (ISSN)

  • 0045-7825

Digital Object Identifier (DOI)

  • 10.1016/j.cma.2016.05.002

Citation Source

  • Scopus