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Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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Updated! Potentials that share interactions are now listed as related models.
Citation: P. Brommer, F. Gähler, and M. Mihalkovic̆ (2007), "Ordering and correlation of cluster orientations in CaCd
6",
Philosophical Magazine,
87(18-21), 2671-2677. DOI:
10.1080/14786430701361370.
Abstract: In order to study the low-temperature phase transition in CaCd6, which is attributed to a reordering of the innermost tetrahedral cluster shells, accurate Embedded-Atom-Method potentials are developed for this system. With these potentials, the ideal cluster structure and the couplings between neighbouring clusters are determined. From these data, an effective Hamiltonian for the cluster orientations is derived. The Hamiltonian is used in Monte Carlo simulations, which exhibit a sharp jump in the internal energy near the expected transition temperature.
Date Created: October 5, 2010 | Last updated: June 09, 2022