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

图 9 基于Hamilton举证的晶体轨道布局理论,在反相a /2[110]界面结构中不同分子轨道对Al1—Al2和Li1—Al3原子对成键的贡献值

Fig.9 Different orbital-pair contributions to the total Al1—Al2 (a) and Li1—Al3 (b) interactions based on the crystal orbital Hamilton population analyses for the anti-phase a /2[110] interfacial structure (-pCOHP—project crystal orbital Hamilton population, Ef—Fermi level)