This study explored the structural, mechanical, and thermodynamic properties of cubic ternary LiXAl 2 (X = Ni, Pd) compounds through an ab initio study under elevated pressures. The investigated compounds crystallize in the cubic phase with the space group Fm m (No. 225). The structural properties exhibit cubic phase stability under compression with the help of negative formation energy and third‐order Birch–Murnaghan EOS. The computed elastic constants satisfy the Born stability criteria, which establish the mechanical stability of the compounds for elevated pressures. The computed Cauchy's pressure, Pugh's ratio, and Poisson's ratio values satisfied LiXAl 2 (X = Ni, Pd) compounds having a brittle nature. The increasing elastic moduli and high melting temperature illustrate the compound's significant mechanical strength, stiffness, and thermal stability under high pressures. LiXAl 2 (X = Ni, Pd) has no imaginary phonon frequencies, indicating dynamic stability. The high Debye temperature and strong thermodynamic behavior indicate stability at high temperatures, making it potentially suitable for thermoelectric and energy applications.
Najrin et al. (Wed,) studied this question.