Prediction of new MAX phase Zr2MSiC2 (M = Ti, V) compounds as a promising candidate for future engineering: DFT calculations

Abstract

The Wien2K code, which utilizes density functional theory (DFT) first-principles method, is employed to examine the physical features of MAX phase Zr2MSiC2 (M = Ti or V). Furthermore, this method is also used to determine the Debye temperature and Vickers hardness of the compound. The computed structural parameters are highly realistic. Calculation of the formation energy, elastic constants Cij, and phonon band structure has confirmed with certainty compounds are thermodynamically, and mechanically stable. On the other hand, both Poisson's and Pugh's ratios reveal the compound's brittleness. The substance exhibits considerable elastic anisotropy. According to the electronic structure, our compounds contain a combination of ionic and metallic bonding. The melting temperature, Debye temperature, and minimum thermal conductivity confirm their use in harsh environments and as thermal barrier coatings. The fact that the rate of increase in Cv and the thermal expansion coefficient is the same in both compounds under varying pressure and temperature conditions suggests that they possess similar properties. The results that are being reported here increase the possible application of Zr2MSiC2 for future engineering.