Inherent structures and distribution functions for liquids that freeze into bcc crystals

摘要: The collection of potential energy minima in a condensed phase determines its inherent packing structures. We have examined these structures for simple model substance which (like Na) freezes into bcc crystal. Molecular dynamics trajectories at several different temperatures were periodically sampled, and each the configurations was ‘‘quenched’’ by steepest‐descent construction nearby minimum. resulting collections possess quenched pair correlation functions that are nearly independent initial‐state temperature, provided latter correspond to fluid states. Attempts reconstitute equilibrium thermally broadening versions, using harmonic Einstein or Debye vibrational approximations, clear failures. Evidently true phenomenon entails substantial anharmonicity.