High-throughput screening of the thermoelastic properties of ultra-high temperature ceramics

TL;DR

This paper introduces a new high-throughput theoretical framework for efficiently predicting the thermoelastic properties of ultra-high temperature ceramics, enabling detailed anisotropic property analysis at reduced computational costs.

Contribution

A novel systematic approach for calculating thermoelastic properties of crystalline materials, including anisotropic properties, with significantly lower computational expense.

Findings

Accurate elastic constants for UHTCs across various temperatures.

Successful prediction of bulk, shear moduli, and Poisson ratio.

Framework enables analysis of anisotropic properties at low cost.

Abstract

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.