Programme

P.106 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Mechanical and electronic properties of TiVZrNbMox high entropy alloys: First principles calculations

Huynh Khanh Van1*, Truong Do Anh Kha1, Nguyen Thanh Tien1

1College of Natural Sciences, Can Tho University, Can Tho City, Vietnam *Email: Huynh Khanh Van

The TiVZrNbMo alloy, a lightweight high-entropy alloy, is distinguished by its exceptional mechanical properties and remarkable high-temperature stability. Modulating the concentration of constituent elements, particularly Mo, induces significant variations in the alloy’s physical and chemical characteristics. In this study, we employ first-principles calculations to investigate the structural stability, mechanical properties, and electronic characteristics of the TiVZrNbMox (x = 0.25, 0.5, 0.75, 1.0, 1.5, 2.0) alloy, with x systematically varied. The results reveal that increasing Mo content leads to a gradual reduction in the lattice constant. The binding energy of the samples demonstrates high stability. Regarding mechanical properties, the incorporation of Mo significantly influences the elastic constants, bulk modulus, and anisotropy, as evaluated through the Young’s modulus. By simulating the stress–strain relationship, we determine the ultimate tensile strength (UTS) of the alloy, highlighting its dependence on Mo concentration. In terms of electronic properties, analyses of the band structure and density of states (DOS) elucidate the pivotal role of Mo in modulating the electronic characteristics of the system. These findings provide profound insights into the interplay between chemical composition and the properties of high-entropy alloys, paving the way for the optimization of advanced materials tailored for high-technology applications.

Presenter: Huynh Khanh Van