Theoretical investigation of alloy phase equilibria by Continuous Displacement Cluster Variation Method

Tetsuo Mohri

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Continuous Displacement Cluster Variation Method is employed to study binary phase equilibria on the two dimensional square lattice with Lennard-Jones type pair potentials. It is confirmed that the transition temperature decreases significantly as compared with the one obtained by conventional Cluster Variation Method. This is ascribed to the distribution of atomic pairs in a wide range of atomic distance, which enables the system to attain the lower free energy. The spatial distribution of atomic species around a Bravais lattice point is visualized. Although the average position of an atom is centred at the Bravais lattice point, the maximum pair probability is not necessarily attained for the pairs located at the neighboring Bravais lattice points. In addition to the real space information, k-space information are calculated in the present study. Among them, the diffuse intensity spectra due to short range ordering and atomic displacement are discussed.

Original languageEnglish
Title of host publicationSolid-Solid Phase Transformations in Inorganic Materials
PublisherTrans Tech Publications Ltd
Pages1119-1127
Number of pages9
ISBN (Print)9783037851432
DOIs
Publication statusPublished - 2011 Jan 1

Publication series

NameSolid State Phenomena
Volume172-174
ISSN (Print)1012-0394

Keywords

  • Cluster variation method
  • Continuous displacement cluster variation method
  • Diffuse intensity spectrum
  • Local displacement
  • Spinodal ordering

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics

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  • Cite this

    Mohri, T. (2011). Theoretical investigation of alloy phase equilibria by Continuous Displacement Cluster Variation Method. In Solid-Solid Phase Transformations in Inorganic Materials (pp. 1119-1127). (Solid State Phenomena; Vol. 172-174). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/SSP.172-174.1119