Solid structures of benzene at high pressures: Molecular dynamics study

Yoshiteru Yonetani, Kohei Yokoi

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The structure of the experimentally-observed phase II of solid benzene at high pressures has been investigated through structural phase transitions in molecular dynamics simulations. Several structures are obtained by the pressure-induced phase transitions from the low-pressure phase I. Among them, the most possible structure is a high-pressure phase III with stacking faults, which is more stable than two structures previously proposed for the phase II by molecular packing analysis at high pressures. Furthermore, the experimental powder X-ray diffraction pattern for the phase II can be explained by the structure.

Original languageEnglish
Pages (from-to)1743-1750
Number of pages8
JournalMolecular Physics
Volume99
Issue number20
DOIs
Publication statusPublished - 2001 Oct 20

Fingerprint

Molecular Dynamics Simulation
Benzene
Molecular dynamics
benzene
molecular dynamics
Pressure
Phase Transition
crystal defects
Phase transitions
diffraction patterns
low pressure
Stacking faults
X-Ray Diffraction
Powders
Diffraction patterns
x rays
simulation
Computer simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Solid structures of benzene at high pressures : Molecular dynamics study. / Yonetani, Yoshiteru; Yokoi, Kohei.

In: Molecular Physics, Vol. 99, No. 20, 20.10.2001, p. 1743-1750.

Research output: Contribution to journalArticle

Yonetani, Yoshiteru ; Yokoi, Kohei. / Solid structures of benzene at high pressures : Molecular dynamics study. In: Molecular Physics. 2001 ; Vol. 99, No. 20. pp. 1743-1750.
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