First-principle study of electronic properties of Ti3Si1−xAlxC2 solid solutions Original Research Article

The layered ternary ceramics Ti3SiC2 and Ti3AlC2 are isostructural and can form Ti3Si1−xAlxC2 solid solutions combining the advanced properties of both compounds [H.B. Zhang, Y.C. Zhou, Y.W. Bao, M.S. Li, Improving the oxidation resistance of Ti3SiC2 by forming a Ti3Si0.90Al0.1C2 solid solution, Acta Mater. 52 (2004) 3631–3637; E.D. Wu, J.Y. Wang, H.B. Zhang, Y.C. Zhou, K. Sun, Y.J. Xue, Neutron diffraction studies of Ti3Si0.9Al0.1C2 compound, Mater. Lett. 59 (2005) 2715–2719; J.Y. Wang, Y.C. Zhou, First-principles study of equilibrium properties and electronic structure of Ti3Si0.75Al0.25C2 solid solution, J. Phys.: Condens. Matter 15 (2003) 5959–5968; Y.C. Zhou, J.X. Chen, J.Y. Wang, Strengthening of Ti3AlC2 by incorporation of Si to form Ti3Al1−xSixC2 solid solutions, Acta. Mater. 54 (2006) 1317–1322]. In the present work, the solid solutions of Ti3Si1−xAlxC2 (x=0, 0.25, 0.33, 0.5, 0.67, 0.75, 1) are investigated by first-principle calculations based on pseudo-potential plan-wave method within the density functional theory framework. The results show that as Al content increases in the solid solution, all the bonds have weakened to certain extents, which lead to an unstable structure both energetically and geometrically. The calculated results are compared and discussed with the reported data for the Ti3Si1−xAlxC2 solid solutions.