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.
Keywords: Electronic structures, First-principles calculations, Quaternary MAXphases, Thermo-mechanical properties.
