Construction of a kinetics model for liquid-to-solid transitions based on atomistic simulations: Extraction of surface free energies and kinetic coefficients

ORAL

Abstract

We discuss work in progress towards a kinetics model for dynamically-driven liquid-solid transitions built from classical MD simulations. Special attention is paid to the growth kinetics of individual solid nuclei at different degrees of undercooling, and a method is presented for extracting solid cluster surface free energies, needed for coarse-grained models of solidification within the framework of an Avrami-like theory. Throughout, the goal of constructing a kinetics model for use in hydrocode simulations is emphasized.

*This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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Authors

  • Luis Zepeda-Ruiz

    • Lawrence Livermore National Laboratory

  • Alex A. Chernov

    • Lawrence Livermore National Laboratory

  • Babak Sadigh

    • Lawrence Livermore National Laboratory

  • Tomas Oppelstrup

    • Lawrence Livermore National Laboratory

  • Amit Samanta

    • Lawrence Livermore National Laboratory

  • Sebastien Hamel

    • Lawrence Livermore National Laboratory

  • Tomorr Haxhimali

    • Lawrence Livermore National Laboratory

  • Lorin X. Benedict

    • Lawrence Livermore National Laboratory

  • Jon L. Belof

    • Lawrence Livermore National Laboratory