Algebraic analysis of cluster expansion method and its application to first-principles calculations of phase equilibria

Tetsuo Mohri, Ying Chen

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Cluster Expansion Method has been extensively employed for the first principles calculation of phase equilibria. The essential mathematical procedure is to calculate total energies for K ordered phases including pure elements, which forms K × 1 energy vector, and to operate K × K inversed matrix of correlation functions on the energy vector. The method is based on the orthogonality of the correlation functions in the thermodynamic configuration space and is versatile to various alloy systems. However, when one would like to obtain (K+ 1)-st cluster interaction energy, it is not sufficient to add an arbitrary phase in the energy vector for which the total energy is to be calculated. This is because the elements of the inversed matrix of correlation functions are generally not preserved and, therefore, the net effect of the (K+ 1)-st cluster interaction energy is obscured. In the present paper, algebraic aspects of the correlation functions are examined in detail and we propose some criterion to extract the net contribution of the (K+1)-st cluster interaction energy. The criterion is applied to Fe-Pt system and the effects of 2 nd nearest neighbor pair interaction and three body interaction energies on the transition temperature are discussed.

Original languageEnglish
Pages (from-to)966-972
Number of pages7
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Volume68
Issue number12
DOIs
Publication statusPublished - 2004 Dec

Keywords

  • Cluster expansion method
  • Cluster variation method
  • Correlation function
  • Effective cluster interaction energy
  • Iron-platinum system
  • L10 ordered phase

ASJC Scopus subject areas

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

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