Al-Li合金中 δ′/θ′/δ复合沉淀相结构演化及稳定性的第一性原理探究
王硕, 王俊升

Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study
WANG Shuo, WANG Junsheng
表4 基于Hamilton矩阵的晶体轨道布局理论,位于3种θ'/δ'界面结构中,不同原子对的积分值(-ICOHP) (eV)
Table 4 Summaries of the integral vales of different atomic interactions based on the crystal orbital Hamilton population (-ΙCOHP) analyses for three types of θ'/δ' interfaces
StructureLi1—Al2Li1—Al3Al1—Al2Al1—Al3
In-phase #20.2560.2561.6551.655
Anti-phase a / 2[010]0.0520.5153.2650.178
Anti-phase a / 2[110]0.2640.2652.0312.031