First-principles calculations of the mechanical, electronic, and thermal properties of Cr3XN (X = Ga, Pd, Pt, Sn, As, Ge) type materials with anti-perovskite structure

Abstract In this article, the crystal structures, mechanical and other physical properties of anti-perovskite structure Cr 3 XN (X = Ga, Pd, Pt, Sn, As, Ge) materials were systematically studied by adopting first-principles calculation. The determined lattice parameter exhibits a discrepancy of under 2% when contrasted with the values reported in the existing literature. The formation of energy and phonon spectrum illustrates the stability of materials. At the same time, the elastic modulus and hardness of Cr 3 XN materials were calculated. The findings reveal that Cr 3 PtN exhibits a remarkable theoretical hardness of 18.38 GPa, coupled with a pronounced degree of anisotropy. At the same time, the stress–strain calculation indicated that the Cr 3 PtN material has the strongest resistance to tensile and compressive strain. According to band structures, anti-perovskite structures of Cr 3 XN-type materials were all conductors. The electronic density of states comes to the same conclusion. The thermal properties of Cr 3 XN materials are also calculated. The Debye temperature calculation results indicated that the Cr 3 GeN material has the best thermal conductivity. However, the Cr 3 PdN material has the worst thermal conductivity. The calculation results offer theoretical guidance for the practical application of anti-perovskite structure Cr 3 XN-type materials.