Data for "Hydride Ion Diffusion along Grain Boundaries in Titanium Nitride"

Published: 15 March 2024| Version 1 | DOI: 10.17632/9w5mnmfxj2.1
Contributors:
Jonathan Polfus,

Description

Relaxed structures of pristine titanium nitride grain boundaries, including nitrogen vacancy and hydrogen defects as well as transition states for hydrogen diffusion. The grain boundaries are the open and compact structures of Σ5 (210)[001] and Σ5 (310)[001].

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Institutions

Universitetet i Oslo

Categories

Materials Chemistry, Density Functional Theory

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