New Tetrahedral Global Minimum for the 98-atom Lennard-Jones Cluster

A new atomic cluster structure corresponding to the global minimum of the 98-atom Lennard-Jones cluster has been found using a variant of the basin-hopping global optimization algorithm. The new structure has an unusual tetrahedral symmetry with an energy of -543.665361, which is 0.022404 lower than the previous putative global minimum. The new LJ_98 structure is of particular interest because its tetrahedral symmetry establishes it as one of only three types of exceptions to the general pattern of icosahedral structural motifs for optimal LJ microclusters. Similar to the other exceptions the global minimum is difficult to find because it is at the bottom of a narrow funnel which only becomes thermodynamically most stable at low temperature.Comment: 3 pages, 2 figures, revte

Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms

We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work suggests must be present in an energy landscape for efficient relaxation to the global minimum. The transformation associates any point in configuration space with the local minimum obtained by a geometry optimization started from that point, effectively removing transition state regions from the problem. However, unlike other methods based upon hypersurface deformation, this transformation does not change the global minimum. The lowest known structures are located for all Lennard-Jones clusters up to 110 atoms, including a number that have never been found before in unbiased searches.Comment: 8 pages, 3 figures, revte

The maximum fluidity length of solidifying Sn-Cu-Ag-Ni solder alloys

During wave soldering, it is important that a solder is able to flow easily to fill joints and to drain away to leave tidy fillets. The maximum fluidity length (L ) is a simple measure of the flow behavior of solidifying alloys, defined as the distance a cooling and solidifying alloy can flow in a constant cross-section before the developing microstructure arrests flow. This paper explores the influence of alloy composition on L in Sn-rich Sn-Cu-Ag-Ni alloys with compositions relevant to wave soldering. Significant differences in L are measured among candidate lead-free solder alloys, which are discussed with respect to the phase diagrams and the mode of solidification