H ordering in hcp M-H systems (M=Sc, Y; Ti, Zr)

被引：10

作者：

Garces, Jorge ^{[1
]}

Vajda, Peter ^{[2
]}

机构：

[1] Comis Nacl Energia Atom, Ctr Atom Bariloche, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina

[2] Ecole Polytech, CNRS CEA, Solides Irradies Lab, F-91128 Palaiseau, France

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2010年 / 35卷 / 11期

关键词：

Hydrogen; Ordering; Solid solution; Transition metal; First principle; HYDROGEN; DEUTERIUM;

D O I：

10.1016/j.ijhydene.2009.12.079

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The H-sublattice ordering and the effect of local atomic relaxations due to H interstitial atoms on the structural stability of hexagonal hydrogen-M solid solutions (M = Sc, Ti, Y, Zr) is studied by means of the density functional theory. A first-principle based model is presented which, by considering the relaxation of the host metal cell, yields for the first time a suitable explanation for the observed chain-like short range ordering through a coherent stress field along the chain as well as its limitation to only six hcp metals, namely Sc, Y, Ho, Er, Tm, and Lu, and the absence of a mono-hydride phase in the same elements. (C) 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.

引用

页码：6025 / 6030

页数：6

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