First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2)

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	First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2)
	C. H. Hu; D. M. Chen; Y. M. Wang; D. S. Xu; K. Yang
	2007
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	19 期号:17
摘要	A systematic investigation is presented of the high-pressure structural stability of Mg(A1H(4))(2) using a plane-wave pseudo-potential method. The total-energy calculations show that under ambient pressure the structure of a-Mg(A1H(4)) 2 found by experiments is more stable than the other proposed structures, and with pressure increasing the a to beta (delta-Zr(MoO(4))(2)-type structure) and beta to gamma (Ca(BF(4))(2)-type structure) transitions occur at 0.67 and 10.28 GPa respectively, accompanied with volume reductions of 6.6% and 8.7%. A detailed study of the electronic structures reveals the bonding characteristics between A1 and H and between Mg and H as well as the nonmetallic features of alpha, beta, and gamma phases under pressure of up to 20.0 GPa. Their electronic structures are mainly responsible for the relative high-pressure stability of the three phases. Finally, an analysis of their structural relations indicates that it is possible to produce the alpha ->beta ->gamma structural transition by applying pressure.
部门归属	chinese acad sci, inst met res, natl engn res ctr, shenyang 110016, peoples r china. chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, inst met res, titanium alloys lab, shenyang 110016, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, natl engn res ctr, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Hydrogen-storage Materials Electronic-structure Population Analysis Crystal-structure Phase Hydrides Metal Alpha-zrmo2o8 Stability Alanates
URL	查看原文
WOS记录号	WOS:000246556400017
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33584
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. H. Hu,D. M. Chen,Y. M. Wang,et al. First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2)[J]. Journal of Physics-Condensed Matter,2007,19(17).
APA	C. H. Hu,D. M. Chen,Y. M. Wang,D. S. Xu,&K. Yang.(2007).First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2).Journal of Physics-Condensed Matter,19(17).
MLA	C. H. Hu,et al."First-principles investigations of the pressure-induced structural transitions in Mg(AlH(4))(2)".Journal of Physics-Condensed Matter 19.17(2007).