Prediction study of structural and elastic properties under pressure effect of M2SnC (M = Ti, Zr, Nb, Hf)

Using first-principles calculations, we have studied the structural and elastic properties of M2SnC, with M = Ti, Zr, Nb and HE Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions along the a-axis were higher than those along the c-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear dependence of the elastic stiffnesses on the pressure is found. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M2SnC aggregates. We estimated the Debye temperature of M2SnC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti2SnC, Zr2SnC, Nb2SnC, and Hf2SnC compounds. (C) 2008 Elsevier B.V. All rights reserved.