The effect of hydrogen on the electronic structure and cohesive properties of iron-based alloys doped by chromium and nickel

被引：20

作者：

Vakhney, AG ^{[1
]}

Yaresko, AN ^{[1
]}

Antonov, VN ^{[1
]}

Nemoshkalenko, VV ^{[1
]}

机构：

[1] Kiev Met Phys Inst, UA-252142 Kiev, Ukraine

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2001年 / 26卷 / 05期

关键词：

D O I：

10.1016/S0360-3199(00)00088-4

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：

Cohesive properties and electronic structures of face-centered (FCC) and hexagonal close-packed (HCP) phases of CrNiFe2Hx (x = 0, 2, 4) alloys have been studied using ah initio linear muffin-tin orbital method (LMTO). The cohesion energy of these crystalline phases has been calculated as a function of the Wigner-Seitz radius. The results of the electronic structure calculations were used to determine relative stability of different structures. The predicted structure and calculated equilibrium lattice constants are in good agreement with the experimental data. The nature of FCC --> HCP transformation in CrNiFe2 alloy during hydrogen charging is found to be due to the weakening of interatomic bond. (C) 2001 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.

引用

页码：453 / 456

页数：4

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