First principle study on Ti_4AIN_3 properties under pressure effect

摘要

The structural, elastic and thermodynamic properties of the ternary layered nitrides Ti_4AIN_3 under the pressure effect have been calculated by using the full-potential linearized augmented plane-wave method within the generalized gradient approximation (GGA). The calculated properties such as cell parameters and bulk modulus, can found in good agreement with the experimental and other theoretical data. Using the quasi-harmonic Debye model in which the phonon vibration effects are considered, the thermodynamic properties such as thermal expansion coefficient, Debye temperature and specific heats in the whole pressure range from 0 to 50GPa and temperature range from 0 to 1600 K has been obtained.