Density functional theory-based database development and CALPHAD automation

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Abstract

We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO3, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO3 as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO3, and the automated calculation of a phase diagram for the Al-Mg system.

Original languageEnglish (US)
Pages (from-to)1533-1539
Number of pages7
JournalJOM
Volume65
Issue number11
DOIs
StatePublished - Nov 2013

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)

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