CVM-based first-principles calculations for Fe-based alloys

Tetsuo Mohri

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

1 Citation (Scopus)


Cluster Variation Method (CVM) has been recognized as one of the most reliable theoretical tools to incorporate wide range of atomic correlations into a free energy formula. By combining CVM with electronic structure total energy calculations, one can perform first-principles calculations of alloy phase equilibria. The author attempted such CVM-based first-principles calculations for various alloy systems including noble metal alloys, transition-noble alloys, III-V semiconductor alloys and Fe-based alloy systems. Furthermore, CVM can be extended to two kinds of kinetics calculations. One is Path Probability Method (PPM) which is the natural extension of the CVM to time domain and is quite powerful to investigate atomistic kinetic phenomena. The other one is Phase Field Method (PFM) with the CVM free energy as a homogeneous free energy density term in the PFM. The author's group applied the latter procedure to study time evolution process of ordered domains associated with disorder-L1 0 transition in Fe-Pd and Fe-Pt systems. CVM has, therefore, a potential applicability for the systematic studies covering atomistic to microstructural scales. It has been, however, pointed out that the conventional CVM is not able to include local lattice relaxation effects and that the resulting order-disorder transition temperatures are overestimated. In order to circumvent such inconveniences, Continuous Displacement Cluster Variation Method (CDCVM) has been developed. Since first-principles CDCVM calculations are still beyond the scope at the present stage, preliminary results on the two dimensional square lattice and an fee lattice with primitive Lennard-Jones type potentials are demonstrated in the last section.

Original languageEnglish
Title of host publicationNew Methods in Steel Design - Steel Ab Initio
Number of pages11
Publication statusPublished - 2011
Event2010 MRS Fall Meeting - Boston, MA, United States
Duration: 2010 Nov 292010 Dec 3

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Other2010 MRS Fall Meeting
Country/TerritoryUnited States
CityBoston, MA

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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