Ab initio calculations of material properties for modeling debris (FY2021 Progress Report)

Abstract

This report summarizes the work done during the first 6 months of the project "Ab initio calculations of material properties for modeling debris" that is part of the Rapid Response Research (R 3 ) Venture. The main focus for this fiscal year (FY) has been the evaluation of classical interatomic potentials for the description of the condensation of uranium oxides in the regimes relevant to fireball conditions. We also delineate how these functions will be used within the molecular dynamics and Monte Carlo frameworks to compute thermodynamic properties of these materials. These descriptions are to be utilized within continuum modeling formulations to generate a more accurate characterization of the homogeneous nucleation process.