A new algorithm for the automation of phase diagram calculation

Maria Emelianenko, Zi-kui Liu, Qiang Du

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We propose a new algorithm for minimizing the Gibbs energy functional and constructing phase diagrams through utilizing geometric properties of the energy surfaces together with effective sampling techniques to improve on the starting points for the minimization. The new method possesses advantages over existing methods in terms of computational complexity and can be used to automate the calculation of phase equilibria in complex systems. Numerical results for binary and ternary systems are presented. Generalizations to higher dimensions are discussed.

Original languageEnglish (US)
Pages (from-to)61-74
Number of pages14
JournalComputational Materials Science
Volume35
Issue number1
DOIs
StatePublished - Jan 1 2006

Fingerprint

Gibbs free energy
Ternary systems
ternary systems
automation
complex systems
Interfacial energy
Phase equilibria
Phase Diagram
Automation
surface energy
Phase diagrams
Large scale systems
Computational complexity
sampling
phase diagrams
Sampling
Phase Equilibria
optimization
Surface Energy
Energy Functional

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Emelianenko, Maria ; Liu, Zi-kui ; Du, Qiang. / A new algorithm for the automation of phase diagram calculation. In: Computational Materials Science. 2006 ; Vol. 35, No. 1. pp. 61-74.
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A new algorithm for the automation of phase diagram calculation. / Emelianenko, Maria; Liu, Zi-kui; Du, Qiang.

In: Computational Materials Science, Vol. 35, No. 1, 01.01.2006, p. 61-74.

Research output: Contribution to journalArticle

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