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
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/4a1df6a36d30498595fd2d30bbec5f11
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spelling	oai:doaj.org-article:4a1df6a36d30498595fd2d30bbec5f112021-12-02T15:06:23ZEffects of Ni doping on various properties of NbH phases: A first-principles investigation10.1038/s41598-017-06658-22045-2322https://doaj.org/article/4a1df6a36d30498595fd2d30bbec5f112017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06658-2https://doaj.org/toc/2045-2322Abstract 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 m2/s, which is about 80 times higher than that of Nb16H (TIS) (2.15 × 10−10 m2/s). Our calculations indicated that Ni-doping can greatly improve the diffusion of H in Nb.Yang WuZhongmin WangDianhui WangZhenzhen WanYan ZhongChaohao HuHuaiying ZhouNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yang Wu Zhongmin Wang Dianhui Wang Zhenzhen Wan Yan Zhong Chaohao Hu Huaiying Zhou Effects of Ni doping on various properties of NbH phases: A first-principles investigation
description	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 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 m2/s, which is about 80 times higher than that of Nb16H (TIS) (2.15 × 10−10 m2/s). Our calculations indicated that Ni-doping can greatly improve the diffusion of H in Nb.
format	article
author	Yang Wu Zhongmin Wang Dianhui Wang Zhenzhen Wan Yan Zhong Chaohao Hu Huaiying Zhou
author_facet	Yang Wu Zhongmin Wang Dianhui Wang Zhenzhen Wan Yan Zhong Chaohao Hu Huaiying Zhou
author_sort	Yang Wu
title	Effects of Ni doping on various properties of NbH phases: A first-principles investigation
title_short	Effects of Ni doping on various properties of NbH phases: A first-principles investigation
title_full	Effects of Ni doping on various properties of NbH phases: A first-principles investigation
title_fullStr	Effects of Ni doping on various properties of NbH phases: A first-principles investigation
title_full_unstemmed	Effects of Ni doping on various properties of NbH phases: A first-principles investigation
title_sort	effects of ni doping on various properties of nbh phases: a first-principles investigation
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/4a1df6a36d30498595fd2d30bbec5f11
work_keys_str_mv	AT yangwu effectsofnidopingonvariouspropertiesofnbhphasesafirstprinciplesinvestigation AT zhongminwang effectsofnidopingonvariouspropertiesofnbhphasesafirstprinciplesinvestigation AT dianhuiwang effectsofnidopingonvariouspropertiesofnbhphasesafirstprinciplesinvestigation AT zhenzhenwan effectsofnidopingonvariouspropertiesofnbhphasesafirstprinciplesinvestigation AT yanzhong effectsofnidopingonvariouspropertiesofnbhphasesafirstprinciplesinvestigation AT chaohaohu effectsofnidopingonvariouspropertiesofnbhphasesafirstprinciplesinvestigation AT huaiyingzhou effectsofnidopingonvariouspropertiesofnbhphasesafirstprinciplesinvestigation
_version_	1718388446383308800

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

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