Structural stability of complex hydrides:: LiBH4 revisited -: art. no. 145501

被引：138

作者：

Lodziana, Z ^{[1
]}

Vegge, T

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark

[3] PAN, IFJ, Krakow, Poland

[4] Danfoss Corp Ventures AS, DK-6430 Nordborg, Denmark

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 93卷 / 14期

关键词：

D O I：

10.1103/PhysRevLett.93.145501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A systematic approach to study the phase stability of LiBH4 based on ab initio calculations is presented. Three thermodynamically stable phases are identified and a new phase of Cc symmetry is proposed for the first time for a complex hydride. The x-ray diffraction pattern and vibrational spectra of the Cc structure agree well with recently reported experimental data on LiBH4. Calculations of the free energy at finite temperatures suggest that the experimentally proposed P6(3)mc phase is unstable at T>0 K.

引用

页码：145501 / 1

页数：4

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