Control of solid-phase stability by interaction potential with two minima

A. Suematsu, A. Yoshimori, M. Saiki, J. Matsui, T. Odagaki

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We study the phase stability of a double-minimum potential system in order to obtain a method of stabilizing a solid phase by interaction. The present double-minimum potential is the Lennard-Jones-Gauss (LJG) potential, which has a Gaussian pocket as well as a standard Lennard-Jones minimum. In the LJG potential system, the coexistence density and freezing pressure are calculated by the thermodynamic perturbation method. The calculation shows that the stability of a solid phase is significantly affected by the position of the second minimum (Gaussian pocket). In particular, there are positions ensuring the high stability of fcc and bcc crystals. We explain the reason for the high stability by comparing the position of the second minimum (Gaussian pocket) with the crystal structure.

Original languageEnglish
Pages (from-to)12-15
Number of pages4
JournalJournal of Molecular Liquids
Volume200
Issue numberPA
DOIs
Publication statusPublished - Dec 2014

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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