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Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Late News Poster Session
Presentation Title H-34: Computational Study of the Al-V Alloy Phase Diagram
Author(s) AKM Sadman Mahmud, Michael Widom
On-Site Speaker (Planned) AKM Sadman Mahmud
Abstract Scope Significant inconsistencies in standard databases motivate a re-evaluation of the Al-V binary system. We present a comprehensive first-principles investigation across a wide concentration range. We use Density-Functional Theory (DFT) to calculate the zero temperature limit of free energy of specific crystal structures of interest. We model the finite-temperature free energy further incorporating electronic free energy and harmonic vibrational free energy contributions. Our calculations establish the high-temperature phase boundary between the V-rich body-centered cubic (BCC) solid solution and ordered intermetallic phases, and identify the stable crystal structures at low temperatures.
Proceedings Inclusion? Undecided

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