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Titolo: Firstprinciples calculations for pointdefect energies in metals and phase diagrams of binary alloys
Autore: Asato, M; Mizuno, T; Hoshino, T; MasudaJindo, 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 ASTRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
fascicolo: 12,
volume: 312,
anno: 2001,
pagine: 72  76
 SICI:
 09215093(20010815)312:12<72:FCFPEI>2.0.ZU;2G
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 LATTICE DISTORTION; APPROXIMATION; CU;
 Keywords:
 density functional theory; generalizedgradient approximation (PW91); fullpotential KorringaKohnRostoker 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 351, Hamamatsu, Shizuoka 4328561, Japan Shizuoka Univ Johoku 351 Hamamatsu Shizuoka Japan 4328561 apan



 Citazione:
 M. Asato et al., "Firstprinciples calculations for pointdefect energies in metals and phase diagrams of binary alloys", MAT SCI E A, 312(12), 2001, pp. 7276
Abstract
We discuss the present status of the firstprinciples electronicstructurecalculations for defect energies in metals. The calculations apply densityfunctional theory in the generalizedgradient approximation of Perdew and Wang, together with a fullpotential version of KorringaKohnRostoker 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 AB 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 freeenergy calculations basedon the cluster variation method with the pair (up to the eighth neighbor)and manybody (up to a tetrahedron of firstnearest neighbors) interactionenergies, all of which are determined by the present firstprinciples 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