Melting scenario in metallic clusters

作者：Hsu P J^*; Luo J S; Lai S K; Wax J F; Bretonnet J L

来源：Journal of Chemical Physics, 2008, 129(19): 194302.

DOI：10.1063/1.3009194

• copper alloys
• Fourier transforms
• gold alloys
• melting
• metal clusters
• molecular dynamics method
• silver alloys
• specific heat

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 < T(melt)) migrational relocation of atoms whose dynamics was superimposed at an intermediate temperature (T < T(melt)) by permutations between atoms, and at a higher temperature (T approximate to T(melt)), liquidlike or even gaslike behavior.

• 出版日期2008-11-21
• 单位中央民族大学