  Thermal shock resistance is one of the performance-defining properties for
applications where extreme temperature gradients are required. The thermal
shock resistance of a material can be described by means of the thermal shock
parameter RT. Here, the thermo-mechanical properties required for the
calculation of RT are quantum-mechanically predicted, experimentally
determined, and compared for Ti3AlC2 and Cr2AlC MAX phases. The coatings are
synthesized utilizing direct current magnetron sputtering without additional
heating, followed by vacuum annealing. It is shown that the RT of both Ti3AlC2
and Cr2AlC obtained via simulations are in good agreement with the
experimentally obtained ones. Comparing the MAX phase coatings, both
experiments and simulations indicate superior thermal shock behavior of Ti3AlC2
compared to Cr2AlC, attributed primarily to the larger linear coefficient of
thermal expansion of Cr2AlC. The results presented herein underline the
potential of ab initio calculations for predicting the thermal shock behavior
of ionically-covalently bonded materials.
