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• W2738719530 abstract "The diffusion of hydrogen in the rutile and fluorite structures of the magnesium titanium hydrides Mg 1−x Ti x H 2 is studied using first-principles density functional theory. We compare the vacancy formation, the diffusion and the binding energy in both structures for x=0.125 and x=0.25 concentrations. Our results confirm that the enhancement of the diffusion is mainly due to the structural change, where we find that the activation barriers are lower in the fluorite structure compared to that of the rutile structure. We also find that the hydrogen atoms tend to bind with each other in the rutile structure by finding an important negative binding energy compared to the fluorite structure." @default.
• W2738719530 created "2017-07-31" @default.
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• W2738719530 date "2016-11-01" @default.
• W2738719530 modified "2023-09-27" @default.
• W2738719530 title "Hydrogen diffusion in the magnesium titanium hydrides" @default.
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• W2738719530 doi "https://doi.org/10.1109/irsec.2016.7983927" @default.
• W2738719530 hasPublicationYear "2016" @default.
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