A First-principle Approach to Study the Thermodynamical Behavior of MgH2+nH (n=0, 4, 8)

被引：0

作者：

Nayak, Vikas ^{[1
]}

Banger, Suman ^{[1
]}

Verma, U. P. ^{[1
]}

机构：

[1] Jiwaji Univ, Sch Studies Phys, Gwalior 474011, India

来源：

61ST DAE-SOLID STATE PHYSICS SYMPOSIUM | 2017年 / 1832卷

关键词：

Density functional theory; Muffin-tin radius; Alkaline earth metal hydride; Hydrogen storage;

D O I：

10.1063/1.4980555

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The nature of material at high temperature and pressure is of immense interest for both theory and experimental point of view. For this, the behavior of thermal parameters such as bulk modulus and thermal expansion coefficients as a function of high temperature and high pressure have been studied by using quasi harmonic Debye model as implemented on GIBBS package. The obtained plots are presented and discussed in the paper. We expect that the obtained results will be very useful for experimental research in the search for new hydrogen storage materials

引用

页数：3

共 7 条

[1]

Blanco MA, 1996, J MOL STRUC-THEOCHEM, V368, P245, DOI 10.1016/S0166-1280(96)90571-0

[2] Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials [J].