Minimization of Periodic-Boundary-Induced Strain in Interface Simulations

Barry C. Bolding, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


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
Issue number4
StatePublished - Jan 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Information Systems
  • Modeling and Simulation
  • General Chemical Engineering
  • General Materials Science
  • Condensed Matter Physics


  • Periodic boundaries
  • minimization method
  • surface strain


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