โ Scribed by J. Jellinek; E.B. Krissinel
No coin nor oath required. For personal study only.
Structural forms of model Ni,Alm, n + m = 13, alloy clusters are studied for all stoichiometric compositions using a many-body potential. These forms are distinguished by their geometries (isomers) and the distributions of the two types of atoms within a given geometry (homotops). General notions of mixing energy and mixing coefficient applicable to arbitrary, including many-body, potentials are introduced. It is shown that for each stoichiometry the energy ordering of the homotops, within classes defined by the isomeric form and the type of the central atom, is governed by the degree of mixing as measured by the mixing coefficient.
๐ SIMILAR VOLUMES
The lowest energy equilibrium structures for Lennard -Jones alloy clusters are obtained by means of simulated annealing techniques within the Langevin molecular dynamics formalism. By adjusting the sizes of and the interaction between like and unlike species in the potential energy functional form,