Global minimizer conjecture for the Morse potential lattice energy

Let r0>0r_0>0. For a Bravais lattice LL in dimension 33, let Eα,r0[L]E_{\alpha,r_0}[L] denote the Morse lattice energy, let L3\mathcal{L}_3 be the class of Bravais lattices, and let P3\mathcal{P}_3 be the class of periodic structures. Let BCC, FCC, and HCP denote body-centered cubic, face-centered cubic, and hexagonal close-packed structures, respectively. Global minimizer conjecture. There exist parameters α0\alpha_0 and α1\alpha_1 such that:

  1. If α<α0\alpha<\alpha_0, then the global minimizer of Eα,r0E_{\alpha,r_0} in P3\mathcal{P}_3 is a BCC lattice.
  2. If α>α1\alpha>\alpha_1, then the global minimizer of Eα,r0E_{\alpha,r_0} in L3\mathcal{L}_3 is an FCC lattice, whereas the global minimizer in P3\mathcal{P}_3 is an HCP structure.
  3. If α0<α<α1\alpha_0<\alpha<\alpha_1, then the unique minimizer of Eα,r0E_{\alpha,r_0} in P3\mathcal{P}_3 is an FCC lattice.

The conjecture predicts transitions among BCC, FCC, and HCP minimizers as the Morse parameter varies. The proposed transition is motivated by numerical computations and is heuristically justified in the paper for the BCC/FCC transition using a conjecture on lattice theta functions; the asserted global minimization statements remain open.

Sources & referencesView supporting material

Primary source

Laurent Bétermin, “Minimizing lattice structures for Morse potential energy in two and three dimensions”, arXiv:1901.08957 (2019).

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