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Titolo:
First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys
Autore:
Asato, M; Mizuno, T; Hoshino, T; Masuda-Jindo, K; Kawakami, K;
Indirizzi:
Shizuoka Univ, Fac Engn, Dept Appl Phys, Hamamatsu, Shizuoka 4328561, Japan Shizuoka Univ Hamamatsu Shizuoka Japan 4328561 u, Shizuoka 4328561, Japan Nippon Steel Corp Ltd, Adv Technol Res Labs, Futtsu, Chiba 2938511, Japan Nippon Steel Corp Ltd Futtsu Chiba Japan 2938511 su, Chiba 2938511, Japan Tokyo Inst Technol, Dept Mat Sci & Engn, Yokohama, Kanagawa 2260026, JapanTokyo Inst Technol Yokohama Kanagawa Japan 2260026 anagawa 2260026, Japan Shizuoka Univ, Grad Sch Elect Sci & Technol, Hamamatsu, Shizuoka 4328011, Japan Shizuoka Univ Hamamatsu Shizuoka Japan 4328011 u, Shizuoka 4328011, Japan
Titolo Testata:
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
fascicolo: 1-2, volume: 312, anno: 2001,
pagine: 72 - 76
SICI:
0921-5093(20010815)312:1-2<72:FCFPEI>2.0.ZU;2-G
Fonte:
ISI
Lingua:
ENG
Soggetto:
LATTICE DISTORTION; APPROXIMATION; CU;
Keywords:
density functional theory; generalized-gradient approximation (PW91); full-potential Korringa-Kohn-Rostoker Green's function method; defect energies; phase diagrams; cluster variation method;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Engineering, Computing & Technology
Citazioni:
33
Recensione:
Indirizzi per estratti:
Indirizzo: Hoshino, T Shizuoka Univ, Fac Engn, Dept Appl Phys, Johoku 3-51, Hamamatsu, Shizuoka 4328561, Japan Shizuoka Univ Johoku 3-51 Hamamatsu Shizuoka Japan 4328561 apan
Citazione:
M. Asato et al., "First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys", MAT SCI E A, 312(1-2), 2001, pp. 72-76

Abstract

We discuss the present status of the first-principles electronic-structurecalculations for defect energies in metals. The calculations apply densityfunctional theory in the generalized-gradient approximation of Perdew and Wang, together with a full-potential version of Korringa-Kohn-Rostoker Green's function method, developed by the Julich group. It is shown that: (1) the present calculations reproduce very well the experimental results for vacancy formation energies in metals, as well as the bulk properties such as equilibrium lattice parameters and bulk moduli of metals; and (2) the type of the phase diagram of a binary A-B alloy can be characterized by the interaction energies between a pair of impurity B (A) atoms in the host metal A(B). The observed temperature dependence of the solid solubility limit of Rh in Pd is also reproduced very well by the free-energy calculations basedon the cluster variation method with the pair- (up to the eighth neighbor)and many-body (up to a tetrahedron of first-nearest neighbors) interactionenergies, all of which are determined by the present first-principles calculations. (C) 2001 Elsevier Science B.V. All rights reserved.

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Documento generato il 04/12/20 alle ore 09:54:45