Density functional study of the thermodynamic properties and phase diagram of the magnesium hydride

被引：6

作者：

AlMatrouk, Hasan S. ^{[1
]}

Chihaia, Viorel ^{[2
]}

Alexiev, Valentin ^{[3
]}

机构：

[1] Kuwait Inst Sci Res, POB 24885, Safat 13109, Kuwait

[2] Romanian Acad, Inst Phys Chem Ilie Murgulescu, Splaiul Independentei 202, Bucharest, Romania

[3] Bulgarian Acad Sci, Inst Catalysis, Acad G Bonchev St,Bldg 11, BU-1113 Sofia, Bulgaria

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2018年 / 60卷

关键词：

Magnesium hydride polymorphs; Density functional theory; Thermodynamic calculations; Phase diagram P-T; GENERALIZED GRADIENT APPROXIMATION; HIGH-PRESSURE; HYDROGEN STORAGE; TRANSITION-METALS; AB-INITIO; DIFFRACTION; ENERGY; MGH2; STATE;

D O I：

10.1016/j.calphad.2017.11.001

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

This paper focuses primarily on the P-T phase diagram determination by considering six polymorphs of magnesium hydride (alpha - rutile TiO2, P4(2)/mnm, beta - cubic modified CaF2, Pa (3) over bar, gamma - orthorhombic PbO2, Pbcn, (delta') - orthorhombic, Pbca and cubic - Fm (3) over bar m). The Gibbs free energy and other thermodynamic properties were evaluated by DFT-based thermodynamic calculations, within the frame of the quasi-harmonic approximation, for the pressure range 0-10 GPa and temperatures between 0 and 1200 K. Furthermore, the structural, energetic, and electronic properties of the investigated structures are conversed.

引用

页码：7 / 15

页数：9

共 42 条

[41] Critical assessment and thermodynamic modeling of the Mg-H system [J].

Zeng, K ;

Klassen, T ;

Oelerich, W ;

Bormann, R .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 1999, 24 (10) :989-1004

[42] CaCl2-type high-pressure phase of magnesium hydride predicted by ab initio phonon calculations [J].

Zhang, Lijun ;

Wang, Yanchao ;

Cui, Tian ;

Li, Yan ;

Li, Yinwei ;

He, Zhi ;

Ma, Yanming ;

Zou, Guangtian .

PHYSICAL REVIEW B, 2007, 75 (14)

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