Elastic, thermodynamic and optical behavior of V2AC (A = Al, Ga) MAX phases

This article reports the first-principles calculations of yet unexplored Mulliken bond population, Vickers hardness, thermodynamic and optical properties of MAX phases V(2)AC (A = Al, Ga). We have also revisited the structural and elastic properties of these phases in order to assess the reliability of our calculations. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient have been successfully estimated through the quasi-harmonic Debye model in the temperature range from 0 to 1000 K and the pressure range from 0 to 50 GPa. The optical properties such as the dielectric function, refractive index, photoconductivity, absorption coefficients, reflectivity and loss function are also evaluated for the first time. The reflectivity is found to be high which indicates that V(2)AC (A = Al, Ga) having the same characteristics could be good candidate materials to reduce solar heating up to similar to 15 eV. (C) 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license.