Abstract
The structural, electronic and elastic properties of MgH2, CaH2 and Ca4Mg3H14 have been determined using first principles calculation based on density functional theory. The calculated lattice constants were in good agreement with the experimental values. The electronic density of states revealed that these hydrides are insulators. The calculated elastic constants of MgH2, CaH2 and Ca4Mg3H14 indicated that these hydrides are mechanically stable at zero pressure. The bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio ν were derived, and the ductility was discussed.
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Djellab, S., Bouhadda, Y., Bououdina, M. et al. Structural, Electronic and Elastic Properties of MgH2, CaH2 and Ca4Mg3H14 for Hydrogen Storage Materials. J. Electron. Mater. 45, 3935–3942 (2016). https://doi.org/10.1007/s11664-016-4608-0
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DOI: https://doi.org/10.1007/s11664-016-4608-0