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

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

20 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
Externally published	Yes

Keywords

Cluster Variation Method
Fe-Ni phase diagram
Thermal vibration effects

ASJC Scopus subject areas

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

Access to Document

10.1016/j.calphad.2008.09.005

Cite this

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title = "First-principles calculation of L10 -disorder phase equilibria for Fe-Ni system",

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.",

keywords = "Cluster Variation Method, Fe-Ni phase diagram, Thermal vibration effects",

author = "Tetsuo Mohri and Ying Chen and Yu Jufuku",

note = "Funding Information: The present work is partly supported by Next Generation Supercomputing Project, Nanoscience Program, MEXT, Japan.",

year = "2009",

month = mar,

doi = "10.1016/j.calphad.2008.09.005",

language = "English",

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TY - JOUR

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

AU - Mohri, Tetsuo

AU - Chen, Ying

AU - Jufuku, Yu

N1 - Funding Information: The present work is partly supported by Next Generation Supercomputing Project, Nanoscience Program, MEXT, Japan.

PY - 2009/3

Y1 - 2009/3

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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JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

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