A Theoretical Investigation on the New Quaternary MAX-phase Compounds (Zr1-xTix)3AlC2 (where x= 0-1)

Abstract

The physical properties of the (Zr1-xTix)3AlC2 MAX-phase compounds have been studied using the first-principle plane-wave method in the framework of the DFT theory. The Perdew-Burke-Ernzerhof parametrization was chosen for the exchange correlation (XC) energy. The equilibrium ground-state properties of the named compounds were calculated and compared with the reported experimental and theoretical data. The stability of our compounds has been analyzed. The electronic structures were predicted, indicating all our compounds exhibit a metallic behavior. The mechanical stability and elastic moduli were evaluated from the elastic constants. The effect of temperature and pressure on Bulk modulus, Debye temperature and heat capacity have been investigated and discussed in detail.&nbsp;<br>