First-principles investigations of diffusion of hydrogen in $\alpha$-Y and $\delta$-YH$_{2}$

Name: First-principles investigations of diffusion of hydrogen in $\alpha$-Y and $\delta$-YH$_{2}$
Creator: Guiyang Huang
Published: 2025-01-27T09:41:22.539Z
Keywords: Metal Hydride

Huang, Guiyang

doi:10.17632/hh5n9frpb5.1

First-principles investigations of diffusion of hydrogen in $\alpha$-Y and $\delta$-YH$_{2}$

Published: 27 January 2025| Version 1 | DOI: 10.17632/hh5n9frpb5.1

Contributor:

Guiyang Huang

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The original input and output files of the calculations using VASP. The OUTCAR and POTCAR have been deleted to reduce the file size. The structures have been optimized(relaxed). The meaning of the files can be guessed easily based on the file/folder names.

First-principles investigations of diffusion of hydrogen in $\alpha$-Y and $\delta$-YH$_{2}$

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