Bayesian Methods for the Investigation of Temperature-Dependence in Conductivity

Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analyzed by fitting empirical models such as the Arrhenius equation. These fitted models yield parameters such as the activation energy, and can be used to extrapolate to temperatures outside the measured range. Researchers frequently face challenges in this analysis: quantifying the uncertainty of fitted parameters, assessing whether the data quality is sufficient to support a particular empirical model, and using these models to predict behavior at temperatures outside the measured range. Bayesian methods offer a coherent framework that addresses all of these challenges. This tutorial introduces the use of Bayesian methods for analyzing temperature-dependent transport data, covering parameter estimation, model selection, and extrapolation with uncertainty propagation, with illustrative examples from molecular dynamics simulations of superionic materials.