First-Principles Investigation of Phase Stability, Mechanical Properties, and Electronic Structure of TixV1-xN Solid Solutions

Editorial Board PCSS Journal; P.M. Prysyazhnyuk; I.P. Yaremiy; V.G. Panchuk; A.V. Korzhov; M.P. Makohin; I.M. Umantsiv

doi:10.15330/pcss.26.4.971-979

Authors

P.M. Prysyazhnyuk Department of Computerized Engineering, Ivano-Frankivsk National Technical University of Oil and Gas, Ivano-Frankivsk, Ukraine
I.P. Yaremiy Department of Applied Physics and Material Science, Vasyl Stefanyk Carpathian National University, Ivano-Frankivsk, Ukraine
V.G. Panchuk Department of Computerized Engineering, Ivano-Frankivsk National Technical University of Oil and Gas, Ivano-Frankivsk, Ukraine
A.V. Korzhov Department of Computerized Engineering, Ivano-Frankivsk National Technical University of Oil and Gas, Ivano-Frankivsk, Ukraine
M.P. Makohin Department of Applied Physics and Material Science, Vasyl Stefanyk Carpathian National University, Ivano-Frankivsk, Ukraine
I.M. Umantsiv Department of Applied Physics and Material Science, Vasyl Stefanyk Carpathian National University, Ivano-Frankivsk, Ukraine

DOI:

https://doi.org/10.15330/pcss.26.4.971-979

Keywords:

Titanium vanadium nitride, density functional theory, cluster expansion, special quasurandom structures, elastic moduli, electronic structure

Abstract

This study presents a comprehensive first-principles investigation into the phase stability, mechanical properties, and electronic structure of Ti_xV_1-xN solid solutions across the entire compositional range (0 ≤ x ≤ 1). Employing density functional theory (DFT) in conjunction with the cluster expansion (CE) method and special quasirandom structures (SQS), we reveal a complex energetic landscape. The system exhibits a thermodynamic tendency towards forming ordered phases at low temperatures, as indicated by the negative mixing enthalpies of the predicted ground-state configurations, while the random solid solution is found to be energetically unfavorable. A significant non-monotonic solid solution strengthening effect is observed, with the Vickers hardness peaking at 22.7 GPa for the ordered structure at x_V=0.5, substantially exceeding the values of the binary end-members. This strengthening is accompanied by a ductile-to-brittle transition, where intermediate compositions (x_V ≈ 0.2-0.6) become brittle, as confirmed by Pugh's ratio (B/G < 1.75) and negative Cauchy pressures. Analysis of the density of states (DOS), Electron Localization Function (ELF), and Deformation Density (DD) demonstrates that the observed mechanical trends are governed by an enhancement of the covalent character and directionality of the interatomic bonds, resulting from the hybridization of Ti and V d-orbitals. These findings provide fundamental insights into the structure-property relationships in Ti_xV_1-xN solid solutions and offer a pathway for designing coatings with an optimized balance of hardness and toughness.

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