Melting properties of fcc metals using a tight-binding potential

Publisher Website
Google Scholar
Abstract
Using a constant-pressure Monte Carlo simulation we study the melting properties of fcc metals described by a second-moment tight-binding potential. We find good agrement with experimental melting temperature for lead (Pb) and a reasonable prediction for noble and transition metals. This was done by changing only an overall energy scale. The local structure of the metal below the melting point is distorted with respect to the perfect solid-phase structure. We associate the distortion with the appearance of defects in the crystalline phase which act as the precursor of the melting. The liquid has a considerable structure above the melting temperature which resembles the local structure of the solid. At higher temperatures where diffusional dynamics is activated the liquid loses its local structure. Our results suggest that the elastic instability alone cannot be responsible for the melting.