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Titolo:
First-principles calculations for solid solubility limit of impurities in metals: many-body interaction effect
Autore:
Asato, M; Hoshino, T; Masuda-Jindo, K;
Indirizzi:
Shizuoka Univ, Grad Sch Elect Sci & Technol, Hamamatsu, Shizuoka 4328011, Japan Shizuoka Univ Hamamatsu Shizuoka Japan 4328011 u, Shizuoka 4328011, Japan Shizuoka Univ, Fac Engn, Dept Appl Phys, Hamamatsu, Shizuoka 4328561, Japan Shizuoka Univ Hamamatsu Shizuoka Japan 4328561 u, Shizuoka 4328561, Japan Tokyo Inst Technol, Dept Mat Sci & Engn, Yokohama, Kanagawa 2260026, JapanTokyo Inst Technol Yokohama Kanagawa Japan 2260026 anagawa 2260026, Japan
Titolo Testata:
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
, volume: 226, anno: 2001,
parte:, 1
pagine: 1051 - 1052
SICI:
0304-8853(200105)226:<1051:FCFSSL>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Keywords:
density functional theory; LSDA; PW91-GGA; CVM; solid solutions; solubility limit; impurities; phase diagram;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
11
Recensione:
Indirizzi per estratti:
Indirizzo: Asato, M Shizuoka Univ, Grad Sch Elect Sci & Technol, Hamamatsu, Shizuoka 4328011, Japan Shizuoka Univ Hamamatsu Shizuoka Japan 4328011 ka 4328011, Japan
Citazione:
M. Asato et al., "First-principles calculations for solid solubility limit of impurities in metals: many-body interaction effect", J MAGN MAGN, 226, 2001, pp. 1051-1052

Abstract

We present the first-principles calculations for the temperature dependence of the solid solubility limit of Rh impurities in Pd, which is segregatedat low temperatures and becomes disordered at high temperatures. The impurity pair and cluster interaction energies, which are needed to obtain the internal energy of the free energy, are calculated by use of the KKR-Green'sfunction method for impurities combined with density functional theory in the generalized gradient approximation of Perdew and Wang, while the configurational entropy is treated by the cluster variation method in the tetrahedron approximation. It is shown that the observed temperature dependence ofthe solid solubility limit of Rh in Pd can be reproduced almost completelyby the present first-principles calculations including the impurity cluster interaction energies up to the tetrahedron. (C) 2001 Elsevier Science BN. All rights reserved.

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Documento generato il 04/12/20 alle ore 12:27:53