Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr ₂ O ₃ in molecular dynamics

While molecular dynamics (MD) has proven to be a promising approach to investigate the diffusion properties, the grand challenge resides in evaluating potential model parameters to accurately replicate experimentally measured properties. The Buckingham potential model with Columbic interaction is widely employed in MD simulations of chromia (Cr ₂ O ₃ ) systems, as it allows for reasonable computational cost and accuracy. However, considering the well-known limitation of classical potential models in simultaneous reproduction of various physical phenomena, further comprehensive evaluation of the potential is required for calculation of diffusion properties. In this study, we benchmark the performance of three different Buckingham models with the experimental data by calculating structural, thermodynamic, and mechanical properties of defect-free Cr ₂ O ₃ , and diffusion properties of Cr ₂ O ₃ with vacancy defects. Available Buckingham models display limited accuracies, consolidating the necessity of retraining the potential parameters for all properties impacting the diffusion dynamics. Oversimplification in parameterization procedures is suggested to impede the universal performance in property reproduction. This research also demonstrates effective guidelines for choosing a proper parameter set of current Buckingham potential for MD simulation with Cr ₂ O ₃ depending on properties and for potential reparameterization.