Promotion of crystal phase transitions by mass-of-cell control in molecular dynamics simulations: Phase transitions in benzene crystals

Yoshiteru Yonetani, Kohei Yokoi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The promotion of crystal phase transitions in molecular dynamics (MD) simulations was realized by controlling the momentum of the MD cell. It was implemented by increasing the mass or velocity of the MD cell instantaneously during simulations within the framework of the constant-pressure method by Parrinello and Rahman. This method induced phase transitions in benzene crystals which have not been obtained in conventional MD simulations. This method is useful for the global search of stable (and metastable) crystal structures.

Original languageEnglish
Pages (from-to)273-285
Number of pages13
JournalMolecular Simulation
Volume26
Issue number4
DOIs
Publication statusPublished - 2001 Jan 1

Keywords

  • Benzene crystal
  • Global search
  • Molecular dynamics simulation
  • Parrinello-Rahman constant-pressure method
  • Phase transition

ASJC Scopus subject areas

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

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