Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1515724 | Journal of Physics and Chemistry of Solids | 2014 | 8 Pages |
Abstract
The structural, elastic, and electronic properties of eight intermetallics in Ti-Cu-Me (Me=Al, Ga and In) systems were investigated with the first-principles method. The calculations were performed within the generalized gradient approximation (GGA) with the density functional theory (DFT) using the supercell (SC) method. Calculation results show that the SC approximation is accurate at zero pressure. These intermetallics are classified as stable and metastable in our investigation. The stable phases are those presented in the equilibrium phase diagram at room temperature. The metastable phases are those that usually appear in the equilibrium phase diagram at higher temperatures. The values of calculations show that the TiCuAl, Ti2CuAl5, and TiCu2In compounds are brittle, and the Ti0.5CuAl0.5, TiCu2Al, TiCuGa, Ti2CuGa5, and Ti0.5CuIn0.5 compounds are ductile at zero pressure.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Zhenling Dang, Yitai Li, Yong Wang, Yongzhong Zhan,