|
|||||
|
|
Crystal structure of the mirror symmetry 10H-type long-period stacking order phase in Mg-Y-Zn alloy |
|
| Authors: | Jian-Xiong Yi Bi-Yu Tang Ping Chen Dong-Lin Li Li-Ming PengWen-Jiang Ding |
| Affiliation: | a Department of Physics, Xiangtan University, Hunan Province 411105, China b Key Laboratory of Low Dimensional Materials and Application Technology, Ministry of Education (Xiangtan University), Hunan Province 411105, China c School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China d Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030, China |
| Abstract: | The crystal structure of the 10H-type long-period stacking order structure in Mg-Y-Zn alloy was investigated by first-principle calculations. The calculated results show that the accurate positions and distinctive arrangement of Zn and Y atoms in the most stable 10H-type LPSO phase exhibit mirror symmetry with respect to the atomic layer C6, which agrees well with the experimental observations. Theoretical calculations still indicate that the mirror symmetry 10H-type ABACBCBCAB phase is not distorted, the lattice distortion of other LPSO phases may originate from the asymmetry of Zn element in the chemical order and stacking order. The obtained electronic density of states (DOS) reveals the underlying mechanism for mirror symmetry of 10H-LPSO phase. |
| Keywords: | 10H-type LPSO phase Mirror symmetry Crystal structure Electronic structure First-principle electron theory |
| 本文献已被 ScienceDirect 等数据库收录！ | |