Cluster Variation Method as a Theoretical Tool for the Study of Phase Transformation

Tetsuo Mohri

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Cluster variation method (CVM) has been widely employed to calculate alloy phase diagrams. The atomistic feature of the CVM is consistent with first-principles electronic structure calculations, and the combination of CVM with electronic structure calculation enables one to formulate free energy from the first-principles. CVM free energy conveys affluent information of a given system, and the second-order derivative traces the stability locus against configurational fluctuation. The kinetic extension of the CVM is the path probability method (PPM) which is utilized to calculate transformation and relaxation kinetics associated with the temperature change. Hence, the CVM and PPM are coherent methods to perform a synthetic study from initial non-equilibrium to final equilibrium states. By utilizing CVM free energy as a homogeneous free energy density term, one can calculate the time evolution of ordered domains within the phase field method. Finally, continuous displacement cluster variation method (CDCVM) is discussed as the recent development of CVM. CDCVM is capable of introducing the local lattice displacement into the free energy. Moreover, it is shown that CDCVM can be extended to study collective atomic displacements leading to displacive phase transformation.

Original languageEnglish
Pages (from-to)2753-2770
Number of pages18
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume48
Issue number6
DOIs
Publication statusPublished - 2017 Jun 1

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

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