Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>

Intermetallic alloy ZrCo is a good material for storing tritium (T). However, ZrCo is prone to disproportionation reactions during the process of charging and discharging T. Alloying atoms are often added in ZrCo, occupying the Zr or Co site, in order to restrain disproportionation reactions. Meanwh...

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Autores principales:	Panpan Wang, Qilong Cao, Yuwei You, Xiangshan Kong, Xuebang Wu, Changsong Liu
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	ZrCo alloys disproportionation reaction fixing helium ab initio calculations Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/ca9a584ee7d9480990fdb5cc223af724
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spelling	oai:doaj.org-article:ca9a584ee7d9480990fdb5cc223af7242021-11-11T18:12:12ZInfluence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>10.3390/ma142167041996-1944https://doaj.org/article/ca9a584ee7d9480990fdb5cc223af7242021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6704https://doaj.org/toc/1996-1944Intermetallic alloy ZrCo is a good material for storing tritium (T). However, ZrCo is prone to disproportionation reactions during the process of charging and discharging T. Alloying atoms are often added in ZrCo, occupying the Zr or Co site, in order to restrain disproportionation reactions. Meanwhile, T often decays into helium (He), and the purity of T seriously decreases once He escapes from ZrCo. Therefore, it is necessary to understand the influence of alloying atoms on the basic stability property of He. In this work, we perform systematical ab initio calculations to study the stability property of He in ZrCoH<sub>3</sub> (ZrCo adsorbs the H isotope, forming ZrCoH<sub>3</sub>). The results suggest that the He atom will undergo displacements of 0.31 and 0.12 Å when it substitutes for Co and Zr, respectively. In contrast, the displacements are very large, at 0.67–1.09 Å, for He replacing H. Then, we introduce more than 20 alloying atoms in ZrCo to replace Co and Zr in order to examine the influence of alloying atoms on the stability of He at H sites. It is found that Ti, V, Cr, Mn, Fe, Zn, Nb, Mo, Tc, Ru, Ta, W, Re, and Os replacing Co can increase the substitution energy of H by the He closest to the alloying atom, whereas only Cr, Mn, Fe, Mo, Tc, Ru, Ta, W, Re, and Os replacing Co can increase the substitution energy of H by the He next closest to the alloying atom. The influence of the alloying atom substituting Zr site on the substitution energies is inconspicuous, and only Nb, Mo, Ru, Ta, and W increase the substitution energies of H by the He closest to the alloying atom. The increase in the substitution energy may suggest that these alloy atoms are conducive to fix the He atom in ZrCo and avoid the reduction in tritium purity.Panpan WangQilong CaoYuwei YouXiangshan KongXuebang WuChangsong LiuMDPI AGarticleZrCo alloysdisproportionation reactionfixing heliumab initio calculationsTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6704, p 6704 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	ZrCo alloys disproportionation reaction fixing helium ab initio calculations Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	ZrCo alloys disproportionation reaction fixing helium ab initio calculations Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Panpan Wang Qilong Cao Yuwei You Xiangshan Kong Xuebang Wu Changsong Liu Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>
description	Intermetallic alloy ZrCo is a good material for storing tritium (T). However, ZrCo is prone to disproportionation reactions during the process of charging and discharging T. Alloying atoms are often added in ZrCo, occupying the Zr or Co site, in order to restrain disproportionation reactions. Meanwhile, T often decays into helium (He), and the purity of T seriously decreases once He escapes from ZrCo. Therefore, it is necessary to understand the influence of alloying atoms on the basic stability property of He. In this work, we perform systematical ab initio calculations to study the stability property of He in ZrCoH<sub>3</sub> (ZrCo adsorbs the H isotope, forming ZrCoH<sub>3</sub>). The results suggest that the He atom will undergo displacements of 0.31 and 0.12 Å when it substitutes for Co and Zr, respectively. In contrast, the displacements are very large, at 0.67–1.09 Å, for He replacing H. Then, we introduce more than 20 alloying atoms in ZrCo to replace Co and Zr in order to examine the influence of alloying atoms on the stability of He at H sites. It is found that Ti, V, Cr, Mn, Fe, Zn, Nb, Mo, Tc, Ru, Ta, W, Re, and Os replacing Co can increase the substitution energy of H by the He closest to the alloying atom, whereas only Cr, Mn, Fe, Mo, Tc, Ru, Ta, W, Re, and Os replacing Co can increase the substitution energy of H by the He next closest to the alloying atom. The influence of the alloying atom substituting Zr site on the substitution energies is inconspicuous, and only Nb, Mo, Ru, Ta, and W increase the substitution energies of H by the He closest to the alloying atom. The increase in the substitution energy may suggest that these alloy atoms are conducive to fix the He atom in ZrCo and avoid the reduction in tritium purity.
format	article
author	Panpan Wang Qilong Cao Yuwei You Xiangshan Kong Xuebang Wu Changsong Liu
author_facet	Panpan Wang Qilong Cao Yuwei You Xiangshan Kong Xuebang Wu Changsong Liu
author_sort	Panpan Wang
title	Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>
title_short	Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>
title_full	Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>
title_fullStr	Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>
title_full_unstemmed	Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>
title_sort	influence of alloy atoms on substitution properties of hydrogen by helium in zrcoh<sub>3</sub>
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/ca9a584ee7d9480990fdb5cc223af724
work_keys_str_mv	AT panpanwang influenceofalloyatomsonsubstitutionpropertiesofhydrogenbyheliuminzrcohsub3sub AT qilongcao influenceofalloyatomsonsubstitutionpropertiesofhydrogenbyheliuminzrcohsub3sub AT yuweiyou influenceofalloyatomsonsubstitutionpropertiesofhydrogenbyheliuminzrcohsub3sub AT xiangshankong influenceofalloyatomsonsubstitutionpropertiesofhydrogenbyheliuminzrcohsub3sub AT xuebangwu influenceofalloyatomsonsubstitutionpropertiesofhydrogenbyheliuminzrcohsub3sub AT changsongliu influenceofalloyatomsonsubstitutionpropertiesofhydrogenbyheliuminzrcohsub3sub
_version_	1718431911112605696

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH<sub>3</sub>

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