SAIP2026

Atomistic Insights into Hydrogen Adsorption on TiAlCr-Based Alloys via DFT and HEAPs Calculations

9 Jul 2026, 16:30

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

David Tshwane (Central University of Technology)

Description

High entropy alloys (HEAs) have garnered significant interest in a variety of applications, including hydrogen storage, due to their distinctive structural and functional characteristics. Using solid state hydrogen storage technologies to store hydrogen energy efficiently has become a major global challenge. Despite this, there is still limited understanding regarding hydrogen binding and interaction with HEAs, particularly at the atomic and electronic levels. In this work density functional theory (DFT) and HEA predicting software (HEAPs) approach were employed to investigate the thermodynamic and mechanical stability of TiAlCrFe and TiAlCrFeH1.6 alloys. The results findings demonstrated thermodynamic stability of due to negative heats of formation and mixing enthalpy. A BCC solid solution with VEC < 4.75, which suggests hydrogen storage capability, is further confirmed by the HEAPs computed results. The TiAlCrFe alloy was discovered to be mechanically stable, while TiAlCrFeH1.6 was found to become mechanically unstable, this suggests a possible outcome of hydrogen embrittlement. Furthermore, the volumetric expansion and lattice parameter were shown to rise with the injection of hydrogen content. The current findings provide useful analysis for creating sophisticated HEAs with increased hydrogen storage capacity and lower desorption.