Abstract:
The lattice constants, cell volume, band structure, heat capacity and some thermal properties of fcc-Al were investigated by applying the first-principles pseudo-potential method in combination with the quasi-harmonic approximation. The agreement between calculated results and other experimental data and theoretical result has verified the validity of our calculation. The results showed that the band structure of Al has metallic characters and the valence band is composed of isolated band and free electron band. The heat capacity increases rapidly with applied temperature and gradually reaches a maximum value of 24.68 J·mol
-1·K
-1