Cu-Au, Ag-Au, Cu-Ag, and Ni-Au Intermetallics: First-Principles Study of Temperature-Composition Phase Diagrams and Structures

doi:10.1103/PhysRevB.57.6427

Cu-Au, Ag-Au, Cu-Ag, and Ni-Au Intermetallics: First-Principles Study of Temperature-Composition Phase Diagrams and Structures

NREL

Chemistry and Nanoscience

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Abstract

The classic metallurgical systems--noble-metal alloys--that have formed the benchmark for various alloy theories are revisited. First-principles fully relaxed general-potential linearized augmented plane-wave (LAPW) total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties, and bond lengths inCu-Au, Ag-Au, Cu-Ag, and Ni-Au alloys.

Original language	American English
Pages (from-to)	6427-6443
Number of pages	17
Journal	Physical Review B
Volume	57
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevB.57.6427
State	Published - 1998

NLR Publication Number

NREL/JA-590-24980

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10.1103/PhysRevB.57.6427

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title = "Cu-Au, Ag-Au, Cu-Ag, and Ni-Au Intermetallics: First-Principles Study of Temperature-Composition Phase Diagrams and Structures",

abstract = "The classic metallurgical systems--noble-metal alloys--that have formed the benchmark for various alloy theories are revisited. First-principles fully relaxed general-potential linearized augmented plane-wave (LAPW) total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties, and bond lengths inCu-Au, Ag-Au, Cu-Ag, and Ni-Au alloys.",

author = "NREL",

year = "1998",

doi = "10.1103/PhysRevB.57.6427",

language = "American English",

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journal = "Physical Review B",

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publisher = "American Institute of Physics",

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N2 - The classic metallurgical systems--noble-metal alloys--that have formed the benchmark for various alloy theories are revisited. First-principles fully relaxed general-potential linearized augmented plane-wave (LAPW) total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties, and bond lengths inCu-Au, Ag-Au, Cu-Ag, and Ni-Au alloys.

AB - The classic metallurgical systems--noble-metal alloys--that have formed the benchmark for various alloy theories are revisited. First-principles fully relaxed general-potential linearized augmented plane-wave (LAPW) total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties, and bond lengths inCu-Au, Ag-Au, Cu-Ag, and Ni-Au alloys.

U2 - 10.1103/PhysRevB.57.6427

DO - 10.1103/PhysRevB.57.6427

M3 - Article

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EP - 6443

JO - Physical Review B

JF - Physical Review B

IS - 11

ER -

Cu-Au, Ag-Au, Cu-Ag, and Ni-Au Intermetallics: First-Principles Study of Temperature-Composition Phase Diagrams and Structures

Abstract

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