Complex Approach to Atomistic Simulation of the Size Dependences of the Temperature and the Heat of Melting of Co Nanoparticles: Molecular Dynamics and Monte Carlo Method

The size dependences of the temperatures of melting $${{T}_{{\text{m}}}}$$ and crystallization $${{T}_{{\text{c}}}}$$ of Co nanoparticles and also those of the heat (enthalpy) of melting $$\Delta {{H}_{{\text{m}}}}$$ and crystallization $$\Delta {{H}_{{\text{c}}}}$$ are studied using a complex approach to atomistic simulation combining the use of the molecular dynamic and Monte Carlo methods. It is established that $${{T}_{{\text{m}}}}$$ and $${{T}_{{\text{c}}}}$$ decrease linearly with increasing inverse particle radius. The phase transition heats $$\Delta {{H}_{{\text{m}}}}$$ and $$\Delta {{H}_{{\text{c}}}}$$ also decrease during the transition from the bulk phase to nanoparticles, but it seems this effect is non-scalable.