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

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 octahedra...

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Detalles Bibliográficos
Autores principales:	Wu, Yang, Wang, Zhongmin, Wang, Dianhui, Wan, Zhenzhen, Zhong, Yan, Hu, Chaohao, Zhou, Huaiying
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5529445/ https://www.ncbi.nlm.nih.gov/pubmed/28747740 http://dx.doi.org/10.1038/s41598-017-06658-2

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