(L12,D022)-TiAl3和L12-Ti(Al,Pt)3电子结构与光学性质第一性原理计算
The addition of third elements may help transform brittle D022-structured lightweight Al3Ti to a relatively ductile L12-structured (Al, M)3Ti (where M represents the third elements), thus increasing the ductility at the expense of hardness. Such a transf
2. Methods and Details In order to more systematically study the internal mechanisms of D022 structure Al3TM (TM = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta), the first-principle calculations based on Materials 2021, 14, 2206 3 of 20 density functional theory are implemented in the CASTEP...