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Electronic-entropy-driven solid-solid phase transitions in elemental metals

S. Azadi1,2,*, S. M. Vinko2, A. Principi1, T. D. Kühne3,4,5, and M. S. Bahramy1

  • *Contact author: sam.azadi@manchester.ac.uk
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Phys. Rev. Materials 10, 045001 – Published 9 April, 2026

DOI: https://doi.org/10.1103/nzv9-dskm

Abstract

We compute the thermodynamic phase diagram of 17 elemental metals with hexagonal-close-packed (hcp), face-centered-cubic (fcc), and body-centered-cubic (bcc) crystal structures using finite-temperature density functional theory. Helmholtz free-energy differences between competing hcp, fcc, and bcc phases are evaluated as functions of electronic temperature up to 7 eV, allowing us to identify solid-solid phase transitions driven by electronic entropy. The systems studied include Zr, Ti, Cd, Zn, Co, and Mg (hcp); Ni, Cu, Ag, Al, Pt, and Pb (fcc); and Cr, W, V, Nb, and Mo (bcc) in their ground-state structures. From the free-energy crossings, we extract the transition electronic temperatures and analyze systematic trends across the metallic systems. We found that all the studied systems go through one or two solid-solid phase transitions caused purely by electronic entropy except Mg and Pb. Our results establish electronic entropy as a key factor governing structural stability in metals under strong electronic excitation.

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Phys. Rev. Materials 10, 045001– Published 9 April, 2026
  • Received 14 January 2026
  • Accepted 26 March 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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