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

详细

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.