Despite a well-recognized contribution of vibrational entropy (S vib) in the phase stability of
alloys, this remains a peripheral quantity due to its high computational cost. In this work,
using a combination of density functional theory (DFT) calculations and machine learning
(ML), we show that the expensive S vib computations can be completely circumvented, and
the S vib can be predicted with high accuracy. This is possible because using DFT
calculations in fcc solids, we show that there exists a unique force constant (FC)–bond …