Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 60, Issue -, Pages 7-15Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2017.11.001
Keywords
Magnesium hydride polymorphs; Density functional theory; Thermodynamic calculations; Phase diagram P-T
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Funding
- Bulgarian National Science Found [T-02-16]
- National Authority for Scientific Research, Romania [84 CpI/13.09.2007]
- Bulgarian Academy of Science
- Romanian Academy
- Nanotechnology and Advanced Materials research program at EBRC/KISR
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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.
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