Sensitivity analysis and uncertainty propagation for SMA-TB potentials

Uncertainty propagation and sensitivity analysis have been applied to SMA-TB interatomic potentials that are often used in atomistic simulations study metals alloys. Usually, the parameters of estimated by a minimization method best fit set experimental or ab initio computational data, such as bulk properties (e.g., cohesive energy elastic constants) without considering uncertainty these data. Our goal is perform from extract uncertainties correlations ξ,A,q,p potential generate valid parameter sets. Using statistical framework, we estimate initial probability distributions allow us determine for each SMA-TB. We show many sets lead included distributions. Local global Sobol’ methods, which entails no additional cost, how physical can be adjusted using potentials.