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Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3)

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: Wang, Panpan, Cao, Qilong, You, Yuwei, Kong, Xiangshan, Wu, Xuebang, Liu, Changsong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8587919/
https://www.ncbi.nlm.nih.gov/pubmed/34772230
http://dx.doi.org/10.3390/ma14216704
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author Wang, Panpan
Cao, Qilong
You, Yuwei
Kong, Xiangshan
Wu, Xuebang
Liu, Changsong
author_facet Wang, Panpan
Cao, Qilong
You, Yuwei
Kong, Xiangshan
Wu, Xuebang
Liu, Changsong
author_sort Wang, Panpan
collection PubMed
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(3) (ZrCo adsorbs the H isotope, forming ZrCoH(3)). 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.
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spelling pubmed-85879192021-11-13 Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3) Wang, Panpan Cao, Qilong You, Yuwei Kong, Xiangshan Wu, Xuebang Liu, Changsong Materials (Basel) Article 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(3) (ZrCo adsorbs the H isotope, forming ZrCoH(3)). 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. MDPI 2021-11-07 /pmc/articles/PMC8587919/ /pubmed/34772230 http://dx.doi.org/10.3390/ma14216704 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Wang, Panpan
Cao, Qilong
You, Yuwei
Kong, Xiangshan
Wu, Xuebang
Liu, Changsong
Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3)
title Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3)
title_full Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3)
title_fullStr Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3)
title_full_unstemmed Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3)
title_short Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH(3)
title_sort influence of alloy atoms on substitution properties of hydrogen by helium in zrcoh(3)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8587919/
https://www.ncbi.nlm.nih.gov/pubmed/34772230
http://dx.doi.org/10.3390/ma14216704
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