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

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 <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:mrow> <a:mi mathvariant="normal">L</a:mi> <a:msub> <a:mn>1</a:mn> <a:mn>2</a:mn> </a:msub> </a:mrow> </a:math> 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.