Melting scenario in metallic clusters.

The isothermal Brownian-type molecular dynamics simulation has been applied to study the melting behavior of bimetallic clusters. It was found that the specific heat and Lindermann-like parameter customarily used in bulk system to describe solid-liquid transition show incongruity in the predicted melting temperature T(melt). The underlying mechanisms that lead to the incompatibility of T(melt) separately deduced from these two quantities were analyzed further. To gain insight into the melting behavior, we calculated in addition the velocity autocorrelation function and its Fourier transform, the power spectrum, and extracted from them the T(melt). It appears that the T(melt) inferred from the latter quantities is closer to that deduced from the principal peak position of specific heat. Two bimetallic clusters, namely, Ag(1)Cu(13) and Au(1)Cu(13), were selected for a thorough investigation. In the context of cluster morphology, we scrutinized the atomic distributions of Ag(1)Cu(13), Au(1)Cu(13), and Cu(14) and effected a comparative study between a bimetallic cluster and a pure cluster so as to learn from comparison the differences in the thermal reaction of atoms, in particular, the impurity atom in the bimetallic cluster. On analyzing the dynamical data, we observed at a lower temperature (T<

Excess entropy scaling for the diffusion coefficient in expanded liquid metals.

Molecular-dynamics simulation is used to compute the pair correlation function and the velocity autocorrelation function of Cs and Rb along the liquid-vapor coexistence curve, from which the excess entropy S(ex) and the diffusion coefficient D are deduced. The numerical results of both physical properties are correlated and a scaling law between the excess entropy and the reduced diffusion coefficient D(*)(=D/D(0)) is investigated for different expressions of the reduction parameter D(0). The choice of thermodynamic states along the liquid--vapor coexistence curve gives us the possibility to extend the investigation of the relation between the reduced diffusion coefficient and the excess entropy over a wide area and to test the adequacy of the scaling law confidently.