First-Principles Investigation of the Al-V Phase Diagram

AKM Sadman Mahmud; Hassan Albuhairan; Marek Mihalkovic; Michael Widom

First-Principles Investigation of the Al-V Phase Diagram

Materials Science 2026-07-07 v1

Authors: AKM Sadman Mahmud , Hassan Albuhairan , Marek Mihalkovic , Michael Widom

Abstract

The Al-V alloy system contains a number of phases including several with complex structures and at least two exhibiting sites of partial occupation. Through electronic density functional theory-based total energy calculations combined with methods of statistical mechanics, we examine the relative stability of phases at finite temperatures. We construct composition-continuous free energy models for the V-rich solid solution and for one of the complex intermetallic phases. In the V-rich region, we identify three ground states that transform to the solid solution at elevated temperatures. We also suggest that \phase{Al}{V_3} takes the Al15 structure as an intermediate-temperature phase stabilized by anharmonic vibrational free energy.

Keywords

Al-V phase diagram first-principles calculations density functional theory statistical mechanics free energy models intermetallic phases anharmonic vibrations

Cite

@article{arxiv.2607.06741,
  title  = {First-Principles Investigation of the Al-V Phase Diagram},
  author = {AKM Sadman Mahmud and Hassan Albuhairan and Marek Mihalkovic and Michael Widom},
  journal= {arXiv preprint arXiv:2607.06741},
  year   = {2026}
}