First-principles investigation of TiC(001)/TiAl(100) interface: atomic structure, stability and electronic property.

In this work, first-principles calculations are performed to investigate the interfacial bonding properties of the TiC(001)/TiAl(100) interface. After convergence tests, 5-layer TiC(001) and 5-layer TiAl(100) surface slabs are chosen to construct four kinds of TiC(001)/TiAl(100) interface structures with different atomic stacking characteristics. The adhesive work and interfacial energy are calculated to analyze the interfacial bonding strength and thermodynamic stability. The interfacial electronic structure is revealed by the charge density difference and the partial density of states (PDOS). Research shows that the TiC(001)/TiAl(100) TOP(C) interface stacking structure has the largest interfacial adhesive work (2.966 J/m²) and the lowest interfacial energy (0.233 J/m²), which indicates that it has the greatest interfacial bonding strength and stability, and is the most ideal balanced structure for TiC(001)/TiAl(100) interface. Based on the analysis of the interfacial electronic structure, the interfacial bonding of the TiC(001)/TiAl(100) TOP(C) interface is mainly composed of Ti-C covalent bond and Al-C covalent bond, and these strong interactions contribute to its optimal interfacial bonding properties. [ABSTRACT FROM AUTHOR]