Work

Electronic structure, phase stability, and transport properties of the AlTiVCr lightweight high-entropy alloy: A computational study

Year: 2026

Type: article

Abstract: We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In alignment both with experimental data and with results obtained using other computational approaches, we predict a B2 (CsCl) chemical ordering emerging in this alloy at comparatively high temperatures, which is driven by Al and Ti moving to separate sublattices, whilst V and Cr express weaker site preferences. The impact of this B2 chemical ordering on the electronic transport properties of the alloy is investigated within a Kubo–Greenwood linear response framework and it is found that, counter-intuitively, the alloy’s residual resistivity increases as the material transitions from the A2 (disordered bcc) phase to our predicted B2 (partially) ordered structure. Our results give fresh insight into the atomic-scale structure and consequent physical properties of this well-studied, technologically relevant material.

Source: Journal of materials research/Pratt's guide to venture capital sources

DOI: 10.1557/s43578-026-01999-z

Authors: Christopher D. Woodgate, Hubert J. Naguszewski, Nicolas F. Piwek, David Redka

Institutions: University of Bristol, University of Warwick, Munich University of Applied Sciences

Language: English

Topic: High Entropy Alloys Studies

Subfield: Mechanical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,490