Structure Prediction and Mechanical Properties of Tantalum Carbide (TaC) on <i>ab initio</i> Level

Abstract Tantalum carbide (TaC) is an extremely hard, brittle, refractory ceramic material with excellent physical properties, which makes it a desirable material in e. g. aerospace industries. In order to explore the range of feasible modifications of TaC, we have executed a crystal structure prediction study of the TaC chemical system using a multi‐methodological approach, via enthalpy landscape explorations of pristine TaC at different pressures, supplemented by data mining searches in the ICSD database. Local structure relaxations have been accomplished by using Density Functional Theory (DFT). The global minimum is found to correspond to the equilibrium rock salt (NaCl) type modification. Additionally, eight new phases of tantalum carbide are predicted to be feasible: the WC‐type, the NiAs‐type, the 5‐5‐type, the ZnS‐type, the Ring _TaC‐type, the CsCl‐type, the Ortho _TaC‐type, and the Tetra _TaC‐type. Furthermore, the elastic and mechanical properties of the predicted TaC modifications were explored on the DFT level of computation. The promising values of some of the mechanical properties of the proposed tantalum carbide modifications suggest that various scientific, industrial, and technological applications of TaC should be possible.