Monte Carlo Study of the Crystalline and Amorphous NaK Alloy
arXiv:1707.04799 · doi:10.1016/j.procs.2017.05.232
Abstract
Metropolis Monte Carlo simulations of the eutectic NaK alloy are performed using the Second Moment Approximation (SMA) model potential across a wide range of temperatures at constant pressure. The alloy structure and thermodynamics are analyzed along with the atomic level structures using a variety of structure identification methods. Both enthalpy and density are followed along an annealing process that reveals a clear melting point around 250 K. At lower temperatures, two thermodynamic branches are identified as crystalline and amorphous solids.
International Conference on Computational Science, ICCS 2017, 12-14 June 2017, Zurich, Switzerland