Determination of Lennard-Jones type potential for Fe-Pd phase

T. Horiuchi; H. Uzawa; M. Igarashi; F. Abe; T. Mohri

doi:10.1016/S0364-5916(02)00021-4

Determination of Lennard-Jones type potential for Fe-Pd phase

T. Horiuchi, H. Uzawa, M. Igarashi, F. Abe, T. Mohri

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

11 Citations (Scopus)

Abstract

Lennard-Jones type pair-wise atomic interaction energies for Fe-Fe, Fe-Pd and Pd-Pd are derived from extrapolated thermodynamic and structural data of pure elements and an ordered compound. In order to estimate the values at zero Kelvin, extrapolation was performed with the aid of thermodynamic database. Also, additional measurement of ordering energy was attempted by Differential Scanning Calorimetry to determine the L1₀-disorder transition temperature. The resultant pair interactions are combined with the Cluster Variation Method and the concentration dependency of heats of formation at 1565 K was calculated. In addition, the phase boundary for L1₀-disorder was obtained. Fairly good agreements with experimental results are achieved.

Original language	English
Pages (from-to)	3-14
Number of pages	12
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	26
Issue number	1
DOIs	https://doi.org/10.1016/S0364-5916(02)00021-4
Publication status	Published - 2002 Mar
Externally published	Yes

ASJC Scopus subject areas

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

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AU - Horiuchi, T.

AU - Uzawa, H.

AU - Igarashi, M.

AU - Abe, F.

AU - Mohri, T.

PY - 2002/3

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AB - Lennard-Jones type pair-wise atomic interaction energies for Fe-Fe, Fe-Pd and Pd-Pd are derived from extrapolated thermodynamic and structural data of pure elements and an ordered compound. In order to estimate the values at zero Kelvin, extrapolation was performed with the aid of thermodynamic database. Also, additional measurement of ordering energy was attempted by Differential Scanning Calorimetry to determine the L10-disorder transition temperature. The resultant pair interactions are combined with the Cluster Variation Method and the concentration dependency of heats of formation at 1565 K was calculated. In addition, the phase boundary for L10-disorder was obtained. Fairly good agreements with experimental results are achieved.

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Determination of Lennard-Jones type potential for Fe-Pd phase

Abstract

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