Effects of Ni doping on various properties of NbH phases: A first-principles investigation

Abstract Changes in the stability, hydrogen diffusion, and mechanical properties of the NbH phases from Ni-doping was studied by using first-principles methods. The calculation results reveal that the single H atom adsorption is energetically favorable at the tetrahedral interstitial site (TIS) and...

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Autores principales: Yang Wu, Zhongmin Wang, Dianhui Wang, Zhenzhen Wan, Yan Zhong, Chaohao Hu, Huaiying Zhou
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2017
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Acceso en línea:https://doaj.org/article/4a1df6a36d30498595fd2d30bbec5f11
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