文章基本信息

标题：Effects of Ni doping on various properties of NbH phases: A first-principles investigation
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作者：Yang Wu ; Zhongmin Wang ; Dianhui Wang 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2017
卷号：7
期号：1
DOI：10.1038/s41598-017-06658-2
语种：English
出版社：Springer Nature
摘要：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 octahedral interstitial site (OIS). The preferred path of H diffusion is TIS-to-TIS, followed by TIS-to-OIS in both Nb16H and Nb15NiH. Ni-doping in the Nb15NiH alloy lowers the energy barrier of H diffusion, enhances the H-diffusion coefficient (D) and mechanical properties of the Nb16H phase. The value of D increases with increasing temperature, and this trend due to Ni doping clearly becomes weaker at higher temperatures. At the typical operating temperature of 400 K, the D value of Nb15NiH (TIS) is about 1.90 × 10(-8) m(2)/s, which is about 80 times higher than that of Nb16H (TIS) (2.15 × 10(-10) m(2)/s). Our calculations indicated that Ni-doping can greatly improve the diffusion of H in Nb.