Features of Forming the Electronic Structure at Synthesis of Ti2AlC, Ti2AlN, Ti2SiC, and Ti2SiN Compounds

Resumo

The electronic structure and the total energy of Ti₂AlC, Ti₂AlN, Ti₂SiC, and Ti₂SiN compounds have been explored by the methods of the density functional theory and pseudopotentials. Density curves of electronic states for the crystal systems and for the systems differing in the degree of order have been plotted. It is shown that the qualitative similarity of electronic structure with the electronic structure of corresponding crystalline compounds is observed even in completely disordered systems. This similarity increases with the ordering. The total energy of the studied systems grows with the increase in disorder in approximately the same way for all the systems investigated, except Ti₂SiC. In the latter case, the system is much more sensitive to the degree of disorder, most likely due to the greater role of the covalent component of the interatomic bonds.