Face-centered cubic crystallization of atomistic configurations
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Abstract: We address the question of whether three-dimensional crystals are minimizers of classical many-body energies. This problem is of conceptual relevance as it presents a significant milestone towards understanding, on the atomistic level, phenomena such as melting or plastic behavior. We characterize a set of rotation- and translation-invariant two- and three-body energies such that the energy minimum per particle over all n-particle configurations converges to the energy per particle in the face-centered cubic (fcc) lattice as tends to infinity. The proof involves a careful analysis of the symmetry properties of the fcc lattice.
A material is crystalline if its underlying atomic structure comprises a multi-lattice of particles. The number of underlying atomic structures is small; more than half of the metals crystallize into a face-centered cubic lattice, a hexagonal-close packed crystal lattice or a body-centered cubic lattice. In the paper, the authors mainly consider the cases where the optimal lattice is the face-centered cubic lattice. A large set of energy functions \(E: \mathbb R^{3\times n}\to\mathbb R\) which are invariant under translations, rotations and permutations is provided for which the optimality of unique periodic lattice configurations can be shown in the many-particle limit \(n\to\infty\).
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Cited in
(47)- Geometrical folding transitions of the triangular lattice in the face-centred cubic lattice
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