First-principles cluster variation calculations of tetragonal-cubic transition in ZrO2

Tetsuo Mohri, Ying Chen, Naoya Kiyokane

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


It is attempted to extend the basic idea of continuous displacement cluster variation method (CDCVM) to the study of a displacive phase transition. As a preliminary study, we focus on cubic to tetragonal transition in ZrO2 in which oxygen atoms on the cubic lattice are displaced alternatively in the opposite direction (upward and downward) along the tetragonal axis. Within the CDCVM, displaced atoms are regarded as different atomic species, and two distinguished atoms, A-oxygen (upward shifting) and B-oxygen (downward shifting), are introduced in the description of the free energy. FLAPW electronic structure total energy calculations are performed to extract effective interaction energies among displaced oxygen atoms, and by combing them with CDCVM, the transition temperature is calculated from the first-principles.

Original languageEnglish
Pages (from-to)S123-S126
JournalJournal of Alloys and Compounds
Issue numberSUPPL. 1
Publication statusPublished - 2013 Nov 15


  • Cluster variation method
  • Continuous displacement cluster variation method
  • Cubic to tetragonal transition
  • Displacive transition
  • Replacive transition

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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