SAIP2026

First-Principles Investigation of Structural, Mechanical, Thermodynamic and Electronic Properties of High-Entropy Alloys for High-Temperature Applications.

9 Jul 2026, 09:30

20m

Lecture Hall GH1 (University of the Western Cape)

Oral Presentation Track A - Physics of Condensed Matter and Materials Physics of Condensed Matter and Materials

Speaker

Ramalebana Moeti

Description

The increasing demand for materials capable of maintaining high mechanical performance under extreme thermal environments has exposed the limitations of conventional high-temperature materials such as Ni-based superalloys. As a result, high-entropy alloys (HEAs), particularly single-phase body-centred cubic (BCC) systems, have attracted significant attention due to their high configurational entropy, structural stability, and excellent mechanical properties at elevated temperatures. In this study, a computational approach based on Density Functional Theory (DFT) was employed to investigate the structural, mechanical, thermodynamic, and electronic properties of the TiNbMoCrW high-entropy alloy. The results indicate that the TiNbMoCrW alloy forms a stable single-phase solid-solution BCC structure. Furthermore, the alloy was found to be thermodynamically stable and exhibited excellent mechanical properties, including high strength and ductile behaviour. Additionally, electronic structure analysis confirms its metallic nature. These findings suggest that TiNbMoCrW is a promising stable single-phase high-entropy alloy suitable for high-temperature applications, particularly in environments requiring materials with high thermal stability and mechanical reliability.