Ab-initio investigation of the finite-temperatures structural, elastic, and thermodynamic properties of Ti3AlC2 and Ti3SiC2

作者：Son Woongrak; Thien Duong; Talapatra Anjana; Gao Huili; Arroyave Raymundo^*; Radovic Miladin

来源：Computational Materials Science, 2016, 124: 420-427.

DOI：10.1016/j.commatsci.2016.08.015

• MAX phases
• DFT
• Elastic constants

In this work, we calculate the structural, elastic, thermodynamic properties of Ti3SiC2 and Ti3AlC2 using a density functional theory (DFT) framework. The vibrational, electronic and quasi-harmonic contributions as well as an anharmonic correction to the total free energy of the system are computed and extrapolated to determine the finite-temperatures properties of the systems. Charge densities, electron localization functions (ELF), the electronic density of states (EDOS) and the vibrational density of states (VDOS) are analyzed in order to deepen our understanding of the interactions giving rise to the calculated properties. Calculated values of Young's modulus, Heat Capacity and Coefficient of Thermal Expansion (CTE) show good agreement with experimental values.

• 出版日期2016-11