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 journalArticle

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
Publication statusPublished - 2001

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promotion
Benzene
Molecular Dynamics Simulation
Molecular dynamics
Crystal
Phase Transition
Phase transitions
benzene
molecular dynamics
Molecular Dynamics
Crystals
Cell
Computer simulation
cells
crystals
simulation
Global Search
Crystal Structure
Momentum
Crystal structure

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Promotion of crystal phase transitions by mass-of-cell control in molecular dynamics simulations : Phase transitions in benzene crystals. / Yonetani, Yoshiteru; Yokoi, Kohei.

In: Molecular Simulation, Vol. 26, No. 4, 2001, p. 273-285.

Research output: Contribution to journalArticle

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