Pressure-induced structural transitions in MgH2 -: art. no. 175506

被引：182
|
作者：
Vajeeston, P [1 ]
Ravindran, P [1 ]
Kjekshus, A [1 ]
Fjellvåg, H [1 ]
机构：
[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway
来源：
PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 17期
关键词：
D O I：
10.1103/PhysRevLett.89.175506
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The stability of MgH2 has been studied up to 20 GPa using density-functional total-energy calculations. At ambient pressure alpha-MgH2 takes a TiO2-rutile-type structure. alpha-MgH2 is predicted to transform into gamma-MgH2 at 0.39 GPa. The calculated structural data for alpha- and gamma-MgH2 are in very good agreement with experimental values. At equilibrium the energy difference between these modifications is very small, and as a result both phases coexist in a certain volume and pressure field. Above 3.84 GPa gamma-MgH2 transforms into beta-MgH2, consistent with experimental findings. Two further transformations have been identified at still higher pressure: (i) beta- to delta-MgH2 at 6.73 GPa and (ii) delta- to epsilon-MgH2 at 10.26 GPa.
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页数：4
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