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Hydrogen Diffusion in Yttrium Hydrides: First-principles Calculations and Machine Learning Molecular Dynamics

Shuying Lin, Linbing Jiang,Baoliang Zhang, Lingheng Luo,Xijun Wu,Yu Ma,Wenguan Liu

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY（2025）

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Key words
First-principles calculation,Diffusion,Yttrium hydrides,Machine learning molecular dynamics,Hydrogen
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