Hydrogen induced phase transition in magnesium: An Ab initio study

被引：14

作者：

Klyukin, Konstantin ^{[1
]}

Shelyapina, Marina G. ^{[1
]}

Fruchart, Daniel ^{[2
]}

机构：

[1] St Petersburg State Univ, Fac Phys, St Petersburg 198504, Russia

[2] CNRS, Inst Neel, F-38042 Grenoble 9, France

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2013年 / 580卷

关键词：

Magnesium; Hydrogen storage; Magnesium hydride; Phase transitions; Ab initio calculations; HYDRIDE; SORPTION;

D O I：

10.1016/j.jallcom.2013.02.089

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：

Here we report results of Ab initio calculations on phase transitions in bulk magnesium, as well as those occurring upon hydrogenation. The calculations have been carried out within the framework of the FLAPW method. Possible pathways of hydrogen induced phase transitions are discussed. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：S10 / S12

页数：3

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