Title : Exploring the influence of metal vacancies on the structural, mechanical, and thermal characteristics of high entropy carbides (HECs) using computational modeling
Abstract:
High Entropy Carbides (HECs) have proven to be useful materials, with a variety of unique properties such as increased hardness, modulus, and oxidation resistance. This is significant when compared to their predecessors, binary carbides, which exhibit comparable traits but to a lesser extent. HECs have been predicted the selection of candidate compositions with the phase stability from an entropy-forming-ability (EFA) descriptor from first principle calculations. Using Density Functional Theory (DFT) calculations, we will examine the structural, mechanical, and thermal properties of high entropy carbides created by equi-molar combinations of five of the set of eight refractory metals Hf, Nb, Mo, Ta, Ti, V, W, and Zr by implementing metal vacancies and interstitials. In order to understand how the metal point defects affect the properties of HECs, we will demonstrate the lattice constant, bond lengths, bulk modulus, binding energy and electronic thermal conductivity. We will also investigate to what degree the properties of high entropy carbides with point defects can be predicted from from their respective binary compounds by averaging them, introducing the same metal defect conditions in the binary carbides.
