Effects of alloying substitutions on the anti-disproportionation behavior of ZrCo alloy
Yang, G; Liu, WG; Han, XB; Han, H; Qian, Y; Zeng, YS; Wu, XL; Qiu, J; Yin, HQ; Liu, W; Li, Y
2017
发表期刊INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
卷号42期号:24页码:15782-15789
文章类型期刊论文
摘要We perform first-principles calculations to investigate the effects of alloying substitutions (i.e. Ti, Hf, Sc, Fe, Ni and Cu) on hydrogen-induced disproportionation of ZrCo alloy. H at the 8e site of ZrCoH3 (H(8e)) plays the key role in the disproportionation process. It is found that H(8e) prefers to form strong covalent-like binding with the neighboring Co and its substitute elements, which is distinctly different from H at the 4c(2) and 8f(1) sites. Alloying substitutions can restrain or accelerate the disproportionation by influencing the Zr-H(8e) bond length and the size of the 8e site. Judged from this, the anti-disproportionation ability of these alloying substitutions is identified. Our results of Ti, Hf, Sc, Fe and Ni are in good agreement with the previous experimental results. It is also predicated that Cu can accelerate hydrogen-induced disproportionation of ZrCo alloy. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
关键词Hydrogen-induced Disproportionation Zirconium-cobalt Storage Properties Tritium Storage Intermetallic Compound Thermal-stability System Ni 1st-principles Mechanism
DOI10.1016/j.ijhydene.2017.05.054
关键词[WOS]HYDROGEN-INDUCED DISPROPORTIONATION ; ZIRCONIUM-COBALT ; STORAGE PROPERTIES ; TRITIUM STORAGE ; INTERMETALLIC COMPOUND ; THERMAL-STABILITY ; SYSTEM ; NI ; 1ST-PRINCIPLES ; MECHANISM
收录类别SCI
语种英语
WOS记录号WOS:000405043000010
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28631
专题中科院上海应用物理研究所2011-2018年
推荐引用方式
GB/T 7714
Yang, G,Liu, WG,Han, XB,et al. Effects of alloying substitutions on the anti-disproportionation behavior of ZrCo alloy[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2017,42(24):15782-15789.
APA Yang, G.,Liu, WG.,Han, XB.,Han, H.,Qian, Y.,...&Li, Y.(2017).Effects of alloying substitutions on the anti-disproportionation behavior of ZrCo alloy.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,42(24),15782-15789.
MLA Yang, G,et al."Effects of alloying substitutions on the anti-disproportionation behavior of ZrCo alloy".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 42.24(2017):15782-15789.
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