Ab Initio Study of Structural, Elastic, Electronic Properties of Antiperovskite AlCTi3 , AlC2 Ti3 and Al2 CNiTi3
Abstract:
We investigate the Structural, elastic and electronic proprieties of the intermetallic antiperovskite AlCTi3 , AlC2 Ti3 and Al2 CNiTi3 using the first principal. The calculations are based on the plane wave pseudo potential method (PP-PW) with the generalized gradient approximation (GGa). Lattice parameters were found to be agreement with available experimental results. In the pressure range that we have employed, mechanical stability criteria were verified instead for values of applied pressures up 40 GPa, elastic moduli were calculated and the mechanical stability criteria were verified. By analysing the B/G ratios for AlCTi3 , AlC2 Ti3 and Al2 CNiTi3 compounds, it is found that are brittle nature and we observed that Al2 CNiTi3 when compared with other could be less brittle than other compounds and should have the highest conductivity. The band structure of these compounds has been found to display a metallic character and reveal that are conductor. The covalent ionic band nature is due to the strange hybridization between Ti and C atoms. We have observed based on the overlap population analysis that the values being related to the bonding states. We noticed that the C-Ti bonds increase when the carbon is doubled in AlC2 Ti3 further strengthens the above fact that AlC2 Ti3 could be more brittle.
