The effect of Sn doping on the electronic and mechanical properties ofTi3Al1−xSnxC2MAX phases

Authors : Ayşenur Gencer, Aytaç Erkişi

Pages : 105-117

View : 11 | Download : 6

Publication Date : 9999-12-31

Article Type : Makaleler

Abstract :The phase pure synthesis of Ti3AlC2MAX phase is quite difficult and some additives are required to get aphase pure Ti3AlC2such as Sn. In this study, Sn doped Ti3AlC2MAX phase has been investigated taking into accountthe experimental synthesis conditions where some Sn atoms could replace Al atoms in the structure. For this purpose,Ti3Al1−xSnxC2with x ranging from 0 to 1 with 0.1 interval has been studied using the first principles method andthe results show that all compositions are thermodynamically stable. The electronic properties of these compositionshave been studied using band filling theory in detail. Also, the mechanical properties of these compounds such as shearmodulus, Poisson’s ratio, Young’s modulus, sound wave velocities, polarization of the sound waves, enhancement factor,the power flow angle and etc. have been obtained with the varying directions and the three-dimensional mechanicalproperties have been visualized.
Keywords : MAX phases, nanolaminated ternary carbides, electronic stability, anisotropic elastic, density functional theory