High-pressure polymorphs of Li2BeH4 predicted by first-principles calculations

被引：6

作者：

Wang, Hui ^{[1
]}

Li, Quan ^{[1
]}

Wang, Yanchao ^{[1
]}

Gao, Guoying ^{[1
]}

Ma, Yanming ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 38期

基金：

中国国家自然科学基金;

关键词：

HYDROGEN-STORAGE MATERIALS; CRYSTAL-STRUCTURE; HYDRIDES; COMPRESSIBILITY; PHASES;

D O I：

10.1088/0953-8984/21/38/385405

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report two orthorhombic high-pressure polymorphs of beta-Na2SO4- and La2NiO4-type structures for lithium beryllium hydrides (Li2BeH4) predicted by first-principles calculations. The beta-Na2SO4-type structure possesses BeH4 tetrahedra, similar to the zero-pressure alpha-Li2BeH4 structure, but in dramatic contrast to the peculiar BeH4 octahedral layer in the La2NiO4-type structure. The beta-Na2SO4-type structure energetically surpasses the alpha-Li2BeH4 structure for stability above 7.2 GPa, which is nicely correlated with the experimental transition pressure of 9.1 GPa. Further transformation to the La2NiO4-type structure is predicted at 28.8 GPa. The two transitions are identified as first-order in nature with volume contractions of 3.32% and 5.17%, respectively. Our current discovery has ruled out the previously proposed Cs2MgH4-type structure as the candidate for the high-pressure phase.

引用

页数：5

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