First-principles calculation of L10 -disorder phase equilibria for Fe-Ni system

Tetsuo Mohri; Ying Chen; Yu Jufuku

doi:10.1016/j.calphad.2008.09.005

First-principles calculation of L1₀ -disorder phase equilibria for Fe-Ni system

Tetsuo Mohri, Ying Chen, Yu Jufuku

Institute for Materials Research (IMR)

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

19 Citations (Scopus)

Abstract

By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye-Grüneisen theory within quasi-harmonic approximation, L1₀-disorder phase equilibria for Fe-Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.

Original language	English
Pages (from-to)	244-249
Number of pages	6
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	33
Issue number	1
DOIs	https://doi.org/10.1016/j.calphad.2008.09.005
Publication status	Published - 2009 Mar 1

Keywords

Cluster Variation Method
Fe-Ni phase diagram
Thermal vibration effects

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Computer Science Applications

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abstract = "By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye-Gr{\"u}neisen theory within quasi-harmonic approximation, L10-disorder phase equilibria for Fe-Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.",

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T1 - First-principles calculation of L10 -disorder phase equilibria for Fe-Ni system

AU - Mohri, Tetsuo

AU - Chen, Ying

AU - Jufuku, Yu

PY - 2009/3/1

Y1 - 2009/3/1

N2 - By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye-Grüneisen theory within quasi-harmonic approximation, L10-disorder phase equilibria for Fe-Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.

AB - By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye-Grüneisen theory within quasi-harmonic approximation, L10-disorder phase equilibria for Fe-Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.

KW - Cluster Variation Method

KW - Fe-Ni phase diagram

KW - Thermal vibration effects

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