Effect of boron, nitrogen, and oxygen impurities on the electronic structure and deformation behavior of Ti$_3$SiC$_2$

The effect of nitrogen, oxygen, and boron impurities on the lattice parameters, local distortions, stability, and electronic structure of ternary silicon carbide Ti$_3$SiC$_2$ was studied by the ab initio density functional theory method. An axial tension was simulated, and the effect of impurities on the deformation behavior of Ti$_3$SiC$_2$ was predicted. It was shown that nitrogen can favor the strengthening of Ti$_3$SiC$_2$, whereas boron and oxygen should lead to the laminate separation.