Study of different structures derives of β−Cu3Al by means of ab-initio calculations and Quasi-Harmonic Approximation

ALÉS, ALEJANDRO

Computational Condensed Matter

Elsevier B.V.

Año: 2022 vol. 31

In this work, different structures with composition Cu3Al are studied. Formation energies, elastic constants and various elastic moduli have been estimated using first principles methods and Quasi-Harmonic Approximation. Equilibrium structures at different pressure and temperature has been discussed and compared with available experimental data.