Pressure-transmitting boundary conditions for molecular-dynamics simulations

Carsten Schäfer, Herbert M. Urbassek, Leonid V. Zhigilei, Barbara J. Garrison

Research output: Contribution to journalArticlepeer-review

85 Scopus citations


A scheme for establishing boundary conditions in molecular-dynamics simulations that prevent pressure wave reflection out of the simulation volume is formulated. The algorithm is easily implemented for a one-dimensional geometry. Its efficiency is tested for compressive waves in Cu.

Original languageEnglish (US)
Pages (from-to)421-429
Number of pages9
JournalComputational Materials Science
Issue number4
StatePublished - Jul 2002

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


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