Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3

doi:10.3390/ma14216704

	Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3
	Wang, Panpan 4; Cao, Qilong 4; You, Yuwei 3; Kong, Xiangshan 2; Wu, Xuebang 1; Liu, Changsong 1
刊名	MATERIALS
	2021-11-01
卷号	14
关键词	ZrCo alloys disproportionation reaction fixing helium ab initio calculations
DOI	10.3390/ma14216704
通讯作者	You, Yuwei(davidyow@mail.ustc.edu.cn)
英文摘要	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 ZrCoH3 (ZrCo adsorbs the H isotope, forming ZrCoH3). The results suggest that the He atom will undergo displacements of 0.31 and 0.12 & ANGS; when it substitutes for Co and Zr, respectively. In contrast, the displacements are very large, at 0.67-1.09 & ANGS;, 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.
资助项目	National Key Research and Development Program of China[2017YFE0302400] ; National Key Research and Development Program of China[2017YFA0402800] ; Key Research and Development Plan of Anhui Province[202104a05020048] ; Open Research Fund of Computational physics Key Laboratory of Sichuan province, Yibin University[YBXYJSWL-ZD-2020-010] ; Open Fund of Anhui Provincial Laboratory of Magnetic Confinement Fusion[2021AMF01003] ; Anhui Jianzhu University Doctoral Startup Fund[2020QDZ12]
WOS关键词	DEPLETED URANIUM BED ; INDUCED DISPROPORTIONATION ; STORAGE PROPERTIES ; THERMODYNAMIC CHARACTERISTICS ; INTERMETALLIC COMPOUND ; THERMAL-STABILITY ; NI ; CO ; BEHAVIOR ; TI
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种	英语
出版者	MDPI
WOS记录号	WOS:000721158600001
资助机构	National Key Research and Development Program of China ; Key Research and Development Plan of Anhui Province ; Open Research Fund of Computational physics Key Laboratory of Sichuan province, Yibin University ; Open Fund of Anhui Provincial Laboratory of Magnetic Confinement Fusion ; Anhui Jianzhu University Doctoral Startup Fund
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/126642]
专题	中国科学院合肥物质科学研究院
通讯作者	You, Yuwei
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China 2.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China 3.Anhui Jianzhu Univ, Sch Math & Phys, Hefei 230601, Peoples R China 4.Yibin Univ, Key Lab Computat Phys Sichuan Prov, Yibin 644000, Peoples R China
推荐引用方式 GB/T 7714	Wang, Panpan,Cao, Qilong,You, Yuwei,et al. Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3[J]. MATERIALS,2021,14.
APA	Wang, Panpan,Cao, Qilong,You, Yuwei,Kong, Xiangshan,Wu, Xuebang,&Liu, Changsong.(2021).Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3.MATERIALS,14.
MLA	Wang, Panpan,et al."Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3".MATERIALS 14(2021).