  Ultra-high temperature ceramics, UHTCs, are a group of materials with high
technological interest because their use in extreme environments. However,
their characterization at high temperatures represents the main obstacle for
their fast development. Obstacles are found from a experimental point of view,
where only few laboratories around the world have the resources to test these
materials under extreme conditions, and also from a theoretical point of view,
where actual methods are extremely expensive. Here, a new theoretical
high-throughput framework for the prediction of the thermoelastic properties of
materials is introduced. This approach can be systematically applied to any
kind of crystalline material, drastically reducing the computational cost of
previous methodologies. Elastic constants for UHTCs have been calculated at a
wide range of temperatures with excellent agreement with experimentally
reported values. Moreover, other mechanical properties such a bulk modulus,
shear modulus or Poisson ration have been also explored. Other frameworks with
similar computational cost have been used only for predicting isotropic or
averaged properties, however this new approach opens the door to the
calculation of anisotropic properties at a very low computational cost.
