Minimization of Periodic-Boundary-Induced Strain in Interface Simulations

Barry C. Bolding, Emily A. Carter

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

We present a discussion of the periodic-boundary-induced strain that is necessarily present in simulations of interfaces between materials with differing lattice structures. We propose a simple, systematic method of minimizing such strain, which effectively eliminates perturbations imposed by the periodic boundaries. A sequence is formulated that characterizes the degree of strain present. This sequence is used in several examples to determine the optimal choice of periodic cell dimensions that minimize the periodic-boundary-induced strain. We show that the method is easily generalized to any interface structure.

Original languageEnglish (US)
Pages (from-to)269-283
Number of pages15
JournalMolecular Simulation
Volume9
Issue number4
DOIs
StatePublished - Jan 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Keywords

  • Periodic boundaries
  • minimization method
  • surface strain

Fingerprint Dive into the research topics of 'Minimization of Periodic-Boundary-Induced Strain in Interface Simulations'. Together they form a unique fingerprint.

  • Cite this