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

Publication date: March 2018
Source:Calphad, Volume 60
Author(s): Hasan S. AlMatrouk, Viorel Chihaia, Valentin Alexiev
This paper focuses primarily on the P-T phase diagram determination by considering six polymorphs of magnesium hydride (α - rutile TiO2, P42/mnm, β - cubic modified CaF2, Pa3¯, γ - orthorhombic PbO2, Pbcn, ^δ' - orthorhombic, Pbca and cubic - Fm3¯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 0–10GPa and temperatures between 0 and 1200K. Furthermore, the structural, energetic, and electronic properties of the investigated structures are conversed.



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