期刊
MATERIALS RESEARCH EXPRESS
卷 5, 期 10, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/aad9de
关键词
ZrCoH3; ZrCo; Ti; Ni; hydrogen-induced disproportionation; first-principles calculation
资金
- National Natural Science Foundation of China [51601212]
- Natural Science Foundation of Shanghai [16ZR1443500]
- 'Strategic Priority Research Program of Chinese Academy of Sciences' Thorium Molten Salts Reactor Fund
First-principles calculations are utilized to investigate the effect of Ti and Ni co-doping on the anti-disproportionation ability of ZrCo alloy. In Ti and Ni co-doped ZrCoH3, the Ti-H(8e) bond shows a strong ionic feature and the Ni-H(8e) bond exhibits covalent bonding characteristic. Judged by the Zr-H(8e) bond length, the size of the 8e site and H diffusion barrier out of the 8e site in ZrCoH3, it can be concluded that the Ti + Ni co-doping can impair the anti-disproportionation ability of Ti doping in ZrCo alloy, which uncovers the mechanism of the negative effect of Ni on the Ti-doped ZrCo alloy found in the previous experimental results.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据