Monte Carlo Study of the Crystalline and Amorphous NaK Alloy

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 260 K. At lower temperatures, two thermodynamic branches are identified as crystalline and amorphous solids. (C) 2017 The Authors. Published by Elsevier B.V. Peer-review under responsibility of the scientific committee of the International Conference on Computational Science