Fig. 3: Capturing SRO effects on (111) stacking-fault energy (γsf) and fcc–hcp phase stability (ΔE = Efcc−Ehcp). | npj Computational Materials

Fig. 3: Capturing SRO effects on (111) stacking-fault energy (γsf) and fcc–hcp phase stability (ΔE = Efcc−Ehcp).

From: Capturing short-range order in high-entropy alloys with machine learning potentials

Fig. 3

Comparison of γsf and ΔE against DFT results for a random solid solutions and b solid solutions in thermal equilibrium (i.e., with appropriate SRO as obtained through Monte Carlo simulations). The blue arrow indicates the improvements in both quantities by augmenting TS-4 with hcp configurations. Error bars are the standard error of the mean from independent Monte Carlo simulations. Figures at the bottom indicate the density distribution of γsf due to chemical fluctuations and SRO.

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