Thermoelastic Properties Of The Ti2AlC MAX Phase: An Ab Initio Study

Abstract: The MAX phases are in use at an industrial scale in the transportation, armour and furnace development sectors, among others. However, data on the finite temperature dynamical properties of these materials under varying conditions of temperature and pressure are rare or unavailable. This study reports on the dynamical properties of the elastic constants and moduli under these conditions, obtained from first principle calculations. Both static and dynamical results are presented and discussed. It is observed from the dynamical results, that the elastic moduli are degraded, specifically, the bulk and shear moduli show reduction ranging from 15 - 29% and 13 - 31%, respectively, between pressures of 10-30 GPa and in the temperature range of 300 - 1200 K.Such data is useful as part of decision support tools that can inform applications as well as the limitations of use.