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Impact of thermal excitations on the stabilization of the disordered VCoNi alloy

F. Körmann, A. Forslund, Y. Ikeda, A. Tirunilai, G. Laplanche, M. Münchhalfen, J. Schreuer, J. Neugebauer, B. Grabowski

Physical Review Materials, 10, 023604, (2026)

DOI: 10.1103/9vbd-xqtn

Download: BibTEX

The VCoNi alloy is a face-centered cubic medium-entropy alloy with exceptionally high yield strength, serving as a prototypical system for investigating short-range order and phase stability in compositionally complex alloys. However, density functional theory calculations underestimate the stability of the random solid solution by several hundred Kelvin. To resolve this discrepancy, we present accurate Gibbs energy calculations for both the random solid solution and a prototypical L⁢12 ordered phase. Our findings reveal that vibrational and electronic excitations account for nearly half of the entropy difference between the ordered phase and disordered solid solution. These factors reduce the energy difference between the two phases by about one-third and help stabilize the solid solution. Our thermodynamic analysis is validated through direct comparison with experimental thermodynamic data.

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{"type":"article", "name":"f.körmann20262", "author":"F. Körmann and A. Forslund and Y. Ikeda and A. Tirunilai and G. Laplanche and M. Münchhalfen and J. Schreuer and J. Neugebauer and B. Grabowski", "title":"Impact of thermal excitations on the stabilization of the disordered VCoNi alloy", "journal":"Physical Review Materials", "volume":"10", "OPTnumber":"2", "OPTmonth":"2", "year":"2026", "OPTpages":"023604", "OPTnote":"", "OPTkey":"Disordered alloys; Metals; Ordered compounds; Ab initio molecular dynamics; Density functional theory; First-principles calculations; Materials modeling", "DOI":"10.1103/9vbd-xqtn"}
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