Ab-initio investigation of the finite-temperatures structural, elastic, and thermodynamic properties of Ti3AlC2 and Ti3SiC2
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© 2016 Elsevier B.V. In this work, we calculate the structural, elastic, thermodynamic properties of Ti 3 SiC 2 and Ti 3 AlC 2 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.
author list (cited authors)
Son, W., Duong, T., Talapatra, A., Gao, H., Arróyave, R., & Radovic, M.