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This study evaluates the efficacy of three foundation potentials (FPs)—SevenNet, DPA, and Orb—in predicting selected properties of several alloys and metals that are based on three elements: Co, Ni, and Ru. The analyzed systems comprise the face‐centered cubic (FCC) structured CoNiRu, Co 2 Ni 2 Ru, and pure Ni, as well as hexagonal close‐packed (HCP) structured CoNiRu and CoNiRu 2 . Properties include lattice parameters, elastic constants, and generalized stacking fault energies (GSFEs), assessed at 0 and/or 300 K. Results are compared against density functional theory (DFT) data whenever available. We found that all FPs typically forecast lattice parameters within 2.5% of DFT values at 0 K. At 300 K; both DPA and SevenNet largely successfully capture the expected thermal expansion trend. Orb was excluded at 300 K due to lattice instability. For elastic constants, DPA consistently captures thermal softening at elevated temperatures, while Orb and SevenNet exhibit potential‐dependent discrepancies. For GSFEs, DPA exhibits the closest alignment with DFT in both FCC and HCP structures, while Orb consistently shows the poorest performance. By elucidating the respective strengths and limitations of FPs, our findings offer insights into the robustness of these interatomic potentials for high‐throughput screening and predictive modeling of alloys.
Mubassira et al. (Fri,) studied this question.