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| 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 Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| ISSN | 0360-3199 |
| Volume | 42Issue:24Pages:15782-15789 |
| Subtype | 期刊论文 |
| Abstract | 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. |
| Keyword | Hydrogen-induced Disproportionation Zirconium-cobalt Storage Properties Tritium Storage Intermetallic Compound Thermal-stability System Ni 1st-principles Mechanism |
| DOI | 10.1016/j.ijhydene.2017.05.054 |
| Indexed By | SCI |
| WOS Keyword | HYDROGEN-INDUCED DISPROPORTIONATION ; ZIRCONIUM-COBALT ; STORAGE PROPERTIES ; TRITIUM STORAGE ; INTERMETALLIC COMPOUND ; THERMAL-STABILITY ; SYSTEM ; NI ; 1ST-PRINCIPLES ; MECHANISM |
| Language | 英语 |
| WOS ID | WOS:000405043000010 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/28631 |
| Collection | 中科院上海应用物理研究所2011-2020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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| Effects of alloying （3148KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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