作者:Wu, YN (Wu, Yanan)[1 ]; Li, XT (Li, Xiaotian)[1 ]; Chen, ZJ (Chen, Zhongjia)[1 ]; Yu, JS (Yu, Jusong)[1 ]; Qiu, SB (Qiu, Shaobin)[1 ]; Yang, XB (Yang, Xiao-Bao)[1,2 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]
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文献类型:Article
The structure stabilities and electronic properties of Mg-X (X = Ni, Pd, Ti, Nb) interfaces are studied by first-principles calculations, including the atomic mixture effect. In particular, the Mg-X interface structures are systemically investigated by minimizing the lattice mismatch, including the lattice constants, cell area, and included angle of the lattice (cell shape). It is found that the optimal interface matches are 4:7, 3:4, 7:8, 9:4 in surface cell atom numbers (limited up to 10 in consideration of computational cost) for Mg-Ni, Mg-Pd, Mg-Ti, Mg-Nb, and the corresponding interface energies are -0.01, -0.9, 0.4, 0.9 Jm(-2), respectively. We find that atomic mixing at the interface affects the strain, and even stablize the interfaces in the large-mismatch cases. Furthermore, exemplified with the Mg-Pd interface, we find the atoms at the interface can be exchanged under practical condition with assitance of vacancies at the interface.
作者关键词:first-principles calculation; interface stability; atomic mixture effect; diffusion barrier
KeyWords Plus:DIFFUSION-COEFFICIENTS; SELF-DIFFUSION; ALLOYS; HYDROGEN; MAGNESIUM; STABILITY; MECHANISM; ADHESION
通讯作者地址:Zhao, YJ (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China. |
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电子邮件地址:zhaoyj@scut.edu.cn
| 基金资助机构 | 授权号 |
|---|---|
| NSFC | 11574088 51431001 |
| Foundation for Innovative Research Groups of the National Natural Science Foundation of China | 51621001 |
| Natural Science Foundation of Guangdong Province of China | 2016A030312011 |