Ab-initio дослідження стабільності та механічних властивостей високоентропійних керамік на основі тугоплавких металів

Editorial Board PCSS Journal; Valerii Bekenev; Nataliia Rozhenko; Valerii Kartuzov

doi:10.15330/pcss.27.3.606-612

Authors

Valerii Bekenev Frantsevich Institute for Problems of Materials Science National Academy of Science of Ukrain
Nataliia M. Rozhenko Frantsevich Institute for Problems of Materials Science National Academy of Science of Ukrain
Valerii Kartuzov Frantsevich Institute for Problems of Materials Science National Academy of Science of Ukrain

DOI:

https://doi.org/10.15330/pcss.27.3.606-612

Keywords:

high-entropy carbides, nitrides, carbonitrides, mechanical properties, density-functional theory

Abstract

A theoretical investigation of carbide (TiZrHfV)C, nitride (TiZrHfV)N, and carbonitride (TiZrHfV)С_0.5N_0.5 ceramics with equimolar content of refractory transition metals has been conducted using the density functional theory (DFT) method. The criteria for formability of the considered ceramics, as determined by the standard deviation of the lattice parameters of components and the enthalpy of mixing, have been applied. Thermodynamic analysis has shown that these compounds are stabilized by the entropic contribution and can be synthesized at temperatures above 1716 K for (TiZrHfV)C, 684 K for (TiZrHfV)N), and 166 K for (TiZrHfV) C_0.5N_0.5. It has been determined that the considered ceramics are mechanically stable. The results of ab-initio calculations of their mechanical properties (Young's modulus, bulk and shear moduli, hardness, and crack resistance) are presented herein.

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