CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
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
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume42Issue:24Pages:15782-15789
Subtype期刊论文
AbstractWe 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.
KeywordHydrogen-induced Disproportionation Zirconium-cobalt Storage Properties Tritium Storage Intermetallic Compound Thermal-stability System Ni 1st-principles Mechanism
DOI10.1016/j.ijhydene.2017.05.054
WOS KeywordHYDROGEN-INDUCED DISPROPORTIONATION ; ZIRCONIUM-COBALT ; STORAGE PROPERTIES ; TRITIUM STORAGE ; INTERMETALLIC COMPOUND ; THERMAL-STABILITY ; SYSTEM ; NI ; 1ST-PRINCIPLES ; MECHANISM
Indexed BySCI
Language英语
WOS IDWOS:000405043000010
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28631
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
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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