First principles calculation of thermodynamic properties of noble-metal alloys

T. Mohri; K. Terakura; T. Oguchi; K. Watanabe

doi:10.1016/0001-6160(88)90087-9

First principles calculation of thermodynamic properties of noble-metal alloys

T. Mohri, K. Terakura, T. Oguchi, K. Watanabe

Institute for Materials Research (IMR)

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

4 Citations (Scopus)

Abstract

The electronic structure calculation is incorporated in the cluster-variation method, and thermodynamic properties of disorder phase of noble-metal alloys are studied. For Cu-Au and Ag-Au systems, the heats of formation are estimated as functions of concentration, and the influence of short range order on the lattice constant is quantitatively discussed at Cu₃Au stoichiometry. For Ag-Cu system, phase diagram is obtained based on the same model.

Original language	English
Pages (from-to)	547-553
Number of pages	7
Journal	Acta Metallurgica
Volume	36
Issue number	3
DOIs	https://doi.org/10.1016/0001-6160(88)90087-9
Publication status	Published - 1988 Mar

ASJC Scopus subject areas

Engineering(all)

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10.1016/0001-6160(88)90087-9

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title = "First principles calculation of thermodynamic properties of noble-metal alloys",

abstract = "The electronic structure calculation is incorporated in the cluster-variation method, and thermodynamic properties of disorder phase of noble-metal alloys are studied. For Cu-Au and Ag-Au systems, the heats of formation are estimated as functions of concentration, and the influence of short range order on the lattice constant is quantitatively discussed at Cu3Au stoichiometry. For Ag-Cu system, phase diagram is obtained based on the same model.",

author = "T. Mohri and K. Terakura and T. Oguchi and K. Watanabe",

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AU - Mohri, T.

AU - Terakura, K.

AU - Oguchi, T.

AU - Watanabe, K.

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Y1 - 1988/3

N2 - The electronic structure calculation is incorporated in the cluster-variation method, and thermodynamic properties of disorder phase of noble-metal alloys are studied. For Cu-Au and Ag-Au systems, the heats of formation are estimated as functions of concentration, and the influence of short range order on the lattice constant is quantitatively discussed at Cu3Au stoichiometry. For Ag-Cu system, phase diagram is obtained based on the same model.

AB - The electronic structure calculation is incorporated in the cluster-variation method, and thermodynamic properties of disorder phase of noble-metal alloys are studied. For Cu-Au and Ag-Au systems, the heats of formation are estimated as functions of concentration, and the influence of short range order on the lattice constant is quantitatively discussed at Cu3Au stoichiometry. For Ag-Cu system, phase diagram is obtained based on the same model.

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First principles calculation of thermodynamic properties of noble-metal alloys

Abstract

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