A new algorithm for the automation of phase diagram calculation

Maria Emelianenko; Zi Kui Liu; Qiang Du

doi:10.1016/j.commatsci.2005.03.004

A new algorithm for the automation of phase diagram calculation

Maria Emelianenko, Zi Kui Liu, Qiang Du

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

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 language	English (US)
Pages (from-to)	61-74
Number of pages	14
Journal	Computational Materials Science
Volume	35
Issue number	1
DOIs	https://doi.org/10.1016/j.commatsci.2005.03.004
State	Published - Jan 2006

All Science Journal Classification (ASJC) codes

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2005.03.004

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title = "A new algorithm for the automation of phase diagram calculation",

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.",

author = "Maria Emelianenko and Liu, {Zi Kui} and Qiang Du",

note = "Funding Information: The authors are very grateful to the referee for offering valuable suggestions that greatly improved the overall presentation of the results in this paper. We also wish to thank Shengjun Zhang for useful discussions during the work on this paper and acknowledge the support of this work by the National Science Foundation through the grants DMR-0205232 and DMS-0409297.",

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AU - Emelianenko, Maria

AU - Liu, Zi Kui

AU - Du, Qiang

N1 - Funding Information: The authors are very grateful to the referee for offering valuable suggestions that greatly improved the overall presentation of the results in this paper. We also wish to thank Shengjun Zhang for useful discussions during the work on this paper and acknowledge the support of this work by the National Science Foundation through the grants DMR-0205232 and DMS-0409297.

PY - 2006/1

Y1 - 2006/1

N2 - 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.

AB - 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.

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JO - Computational Materials Science

JF - Computational Materials Science

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ER -

A new algorithm for the automation of phase diagram calculation

Abstract

All Science Journal Classification (ASJC) codes

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