Development and Bayesian Uncertainty Quantification of Coarse-Grained Models of Metals Based on Embedded Atom Method Potentials.

ABSTRACT: Coarse-grained (CG) molecular dynamics (MD) simulations have emerged as a powerful and cost-effective approach for modeling materials by simplifying atomic structures into CG beads. However, accurately parametrizing interatomic potential models (force fields, FFs) that can reliably reproduce material properties and quantifying the uncertainties associated with both the model parameters and their predictions remains a major challenge. In this study, we developed coarse-grained embedded atom method (CG EAM) potentials to model interatomic interactions in face-centered cubic (FCC) metals, including palladium (Pd), gold (Au), silver (Ag), copper (Cu), and platinum (Pt). The CG EAM potentials combine the physical interpretability of a traditional EAM with the computational efficiency of coarse-

SUBMITTER: Sose AT 

PROVIDER: S-EPMC12746438 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature