First-principles investigation of L10-disorder phase equilibrium in Fe-Pt system

Tetsuo Mohri; Ying Chen

doi:10.2320/matertrans.43.2104

First-principles investigation of L1₀-disorder phase equilibrium in Fe-Pt system

Tetsuo Mohri, Ying Chen

ENG - Fracture and Reliability Research Institute

Hokkaido University

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

55 Citations (Scopus)

Abstract

First-principles study is attempted to investigate L1₀-disorder phase equilibrium in Fe-Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized FLAPW calculation confirms that the most stable magnetic state for FePt₃ (L1₂) is anti-ferro, and the incorporation of anti-ferro magnetic state is critical to reproduce the experimental L1₀-disorder transition temperature. Thermal vibration effects considered based on Debye-Gruneisen model further improve the calculated transition temperature.

Original language	English
Pages (from-to)	2104-2109
Number of pages	6
Journal	Materials Transactions
Volume	43
Issue number	8
DOIs	https://doi.org/10.2320/matertrans.43.2104
Publication status	Published - 2002 Aug

Keywords

Cluster expansion
Cluster variation method
Debye-Gruneisen model
Full-potential linearized augmented-plane-wave method (FLAPW)
Iron-platinum system
L1-disorder
Magnetism

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title = "First-principles investigation of L10-disorder phase equilibrium in Fe-Pt system",

abstract = "First-principles study is attempted to investigate L10-disorder phase equilibrium in Fe-Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized FLAPW calculation confirms that the most stable magnetic state for FePt3 (L12) is anti-ferro, and the incorporation of anti-ferro magnetic state is critical to reproduce the experimental L10-disorder transition temperature. Thermal vibration effects considered based on Debye-Gruneisen model further improve the calculated transition temperature.",

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AU - Mohri, Tetsuo

AU - Chen, Ying

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N2 - First-principles study is attempted to investigate L10-disorder phase equilibrium in Fe-Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized FLAPW calculation confirms that the most stable magnetic state for FePt3 (L12) is anti-ferro, and the incorporation of anti-ferro magnetic state is critical to reproduce the experimental L10-disorder transition temperature. Thermal vibration effects considered based on Debye-Gruneisen model further improve the calculated transition temperature.

AB - First-principles study is attempted to investigate L10-disorder phase equilibrium in Fe-Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized FLAPW calculation confirms that the most stable magnetic state for FePt3 (L12) is anti-ferro, and the incorporation of anti-ferro magnetic state is critical to reproduce the experimental L10-disorder transition temperature. Thermal vibration effects considered based on Debye-Gruneisen model further improve the calculated transition temperature.

KW - Cluster expansion

KW - Cluster variation method

KW - Debye-Gruneisen model

KW - Full-potential linearized augmented-plane-wave method (FLAPW)

KW - Iron-platinum system

KW - L1-disorder

KW - Magnetism

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First-principles investigation of L1₀-disorder phase equilibrium in Fe-Pt system

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Keywords

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