First-principles study of structural stabilities of AlH3 under high pressure
First-principles study of structural stabilities of AlH3 under high pressure
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高压下AlH3结构稳定性的第一性原理研究
DOI：
10.1016/j.jpcs.2014.03.008
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发表时间：
2014-07-01
影响因子：
4
通讯作者：
Feng, Min
中科院分区：
文献类型：
--
作者：
Feng, Wenxia;Cui, Shouxin;Feng, Min
用平面波赝势方法研究了高压下AlH3的结构稳定性和电子性质。结果表明，在Barm(Beta)->；CMCM(D)->；r(3)之上，在Barc(α)->；Pnma(HP1)->；Pm(3)之上，在谷仓(HP2)之上，压力诱导相变的顺序是FD(3)，转变压力分别为0.49、0.91、47和70 Gpa。Im(3)Over Barm，Pnnm(Gamma)和p63/m结构在0-100 Gpa范围内不稳定。AIH(3)的β、d、α和HPL结构为非金属，而AlH3谷仓结构上的Pm(3)为金属结构，压力诱导金属化归因于较高压缩下的相变。皇冠版权所有(C)2014由爱思唯尔有限公司出版。保留所有权利。
The structural stabilities and electronic properties of AlH3 under high pressure are investigated by using the plane-wave pseudopotential method. Our results demonstrate that the sequence of the pressure-induced phase transition is Fd (3) over barm(beta)-> cmcm(d)-> r (3) over barc(alpha)-> pnma(hp1)-> pm (3) over barn(hp2) , and the transition pressures are 0.49, 0.91, 47, and 70 GPa, respectively. Im (3) over barm,Pnnm(gamma) and P63/m structures are not stable in the 0-100 GPa. beta,d, alpha, and hpl structures of AIH(3) are nonmetals, while Pm (3) over barn structure of AlH3 is metallic, and the pressure-induced metallization is ascribed to phase transition under higher compression. Crown Copyright (C) 2014 Published by Elsevier Ltd. All rights reserved.