Monte Carlo Study of the Crystalline and Amorphous NaK Alloy

TL;DR

This study uses Monte Carlo simulations with the SMA model to analyze the structural and thermodynamic properties of NaK alloy across temperatures, identifying melting behavior and distinct solid phases.

Contribution

It introduces a comprehensive Monte Carlo simulation approach to study NaK alloy's phase behavior and atomic structures over a wide temperature range.

Findings

Melting point around 250 K identified.

Distinct crystalline and amorphous solid phases observed.

Thermodynamic properties vary with temperature and phase.

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.