Investigation of structural, electronic and mechanical properties of ta doped Hf3AlC2 compound

In particular, some basic physical parameters such as mesh parameters, electronic band structures, elastic constants, shear modulus, Young's modulus, Poison ratio, anisotopy coefficients of the compounds to be studied will be calculated and interpreted. In addition, the formation energies of the compounds to be examined according to the x doping ratio and their structural stability from the electronic state density will be examined. The findings to be obtained will lead to experimental and theoretical studies to be carried out in the future. In this context, the basic physical properties of (Hf1-xTax) 3AlC2 (x = 0.1 ~ 0.9) compounds according to the x composition ratio will be calculated for the first time in this thesis with DFT. Thomas Lapau et al., Hf3SnC2, Zr3SnC2, and Ti3SnC2 compounds in 312 MAX phase structure were experimentally synthesized in 2017 and the structural effects that will occur when Fe, Ni and Co elements are added to these compounds were investigated. In the same year, the structural, electronic, mechanical and optical properties of Hf3AlC2 compound belonging to 312 MAX phase family were examined in detail by M. Roknuzzaman et al. In 2020, compounds (Ta1-xHfx) 4AlC3 and (Ta1-xNbx) 4AlC3 (x = 0.05, 0.1, 0.15, 0.2, 0.25) were experimentally studied by Matteo Griseri et al. has been looked.