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

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].

ANDERSEN, HC .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2384-2393

[2] Electronic and optical properties of α, γ, and β phases of MgH2:: A first-principles GW investigation -: art. no. 096106 [J].

Araújo, CM ;

Lebègue, S ;

Eriksson, O ;

Arnaud, B ;

Alouani, M ;

Ahuja, R .

JOURNAL OF APPLIED PHYSICS, 2005, 98 (09)

[3] POLYMORPHISM OF MAGNESIUM HYDRIDE AT HIGH-PRESSURE [J].

BASTIDE, JP ;

BONNETOT, B ;

LETOFFE, JM ;

CLAUDY, P .

MATERIALS RESEARCH BULLETIN, 1980, 15 (12) :1779-1787

[4] Structure of the high pressure phase γ-MgH2 by neutron powder diffraction [J].

Bortz, M ;

Bertheville, B ;

Böttger, G ;

Yvon, K .

JOURNAL OF ALLOYS AND COMPOUNDS, 1999, 287 (1-2) :L4-L6

[5] Structural phase transitions in MgH2 under high pressure [J].

Cui, Shouxin ;

Feng, Wenxia ;

Hu, Haiquan ;

Feng, Zhenbao ;

Wang, Yuanxu .

SOLID STATE COMMUNICATIONS, 2008, 148 (9-10) :403-405

[6] Pseudopotentials periodic table: From H to Pu [J].

Dal Corso, Andrea .

COMPUTATIONAL MATERIALS SCIENCE, 2014, 95 :337-350

[7] New high-pressure phase of MgH2: An ab initio constant-pressure study [J].

Durandurdu, Murat .

EPL, 2014, 105 (04)

[8] THE PREPARATION AND SOME PROPERTIES OF MAGNESIUM HYDRIDE [J].

ELLINGER, FH ;

HOLLEY, CE ;

MCINTEER, BB ;

PAVONE, D ;

POTTER, RM ;

STARITZKY, E ;

ZACHARIASEN, WH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (09) :2647-2648

[9] First-principles modelling of magnesium titanium hydrides [J].

Er, Suleyman ;

van Setten, Michiel J. ;

de Wijs, Gilles A. ;

Brocks, Geert .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (07)

[10] Tunable hydrogen storage in magnesium-transition metal compounds: First-principles calculations [J].

Er, Suleyman ;

Tiwari, Dhirendra ;

de Wijs, Gilles A. ;

Brocks, Geert .

PHYSICAL REVIEW B, 2009, 79 (02)

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