Prediction of ordered superstructure phase equilibria

D. de Fontaine*, C. Wolverton, M. Asta, G. Ceder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The approach to phase diagram calculations has changed drastically within the last few years. Previously, mean-field models (regular solution, Bragg-Williams, concentration waves) were used almost exclusively. These models rely on two very poor approximations: supe5rposition of 'point' probabilities for pair probabilities and an ideal solution model for the configurational entropy. Today, effective cluster interactions can be calculated from first-principles electronic structure methods: the superposition approximation is avoided, and cluster formulations for the entropy are available. As will be shown by recently computed examples, such cluster methods predict first-priciples phase diagrams that are often in excellent agreement with those determined empirically.

Original languageEnglish (US)
Pages (from-to)344-348
Number of pages5
JournalJournal of Phase Equilibria
Issue number4
StatePublished - Aug 1992

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Metals and Alloys


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