DFT study of the crystal structure, elastic and electronic properties of the phases: Ti2InC(1-x)Nx superconductor

A systematic study was conducted to investigate the effect of substituting C by N on the crystal structure and elastic electronic properties in the Ti2InC(1-x)Nx phases using the DFT framework implemented in the CASTEP code. Initially, the crystalline structure was stabilized by geometric optimization of the Ti2InC(1-x)Nx phases. The structural properties showed that the lattice parameters a and c and, consequently, the volume decreased because of the difference between the ionic radius of C and N. According to Born's structural stability criterion, the phases with a hexagonal structure are stable for all the ranges of N content studied. Analysis of mechanical moduli shows an increase between 0.00 < x 0.50 in Young's modulus. At the same time, the Pugh and Poisson ratios show the phases are brittle between 0.00 < x