Fig. 2: Capturing chemical and structural SRO in the liquid phase.
From: Capturing short-range order in high-entropy alloys with machine learning potentials
a Partial radial distribution function (pRDF) of the liquid phase at 2684 K from DFT. b Comparison of pRDF using TS-3 (colored lines) against DFT values (black lines). c Relative error with respect to DFT (Eq. (3)) in the prediction of structural and chemical SRO in the liquid as a function of MLP model capacity. d Fraction of potentials in the ensemble with a stable liquid phase. Blue bars are for TS-0 and pink bars are for TS-3. e Distribution of nearest-neighbor distance for each atom in TS-0 and TS-3. Inset shows the breakdown of nearest-neighbor distance in TS-3 by phase. The success of TS-3 in reproducing a stable liquid phase is attributed to the inclusion of crystal configurations with atom pairs at much closer distances than TS-0.
