Three-dimensional lattice ground states for Riesz and Lennard-Jones–type energies

The Riesz potential $f_s(r)=r^{-s}$ is known to be an important building block of many interactions, including Lennard-Jones–type potentials $f_{n,m}^{\mathrm{LJ}}(r):=a{r}^{-n}-b{r}^{-m}$, $n>m$ that are widely used in molecular simulations. In this paper, we investigate analytically and numerically the minimizers among three-dimensional lattices of Riesz and Lennard-Jones energies. We discuss the minimality of the body-centered-cubic (BCC) lattice, face-centered-cubic (FCC) lattice, simple hexagonal (SH) lattices, and hexagonal close-packing (HCP) structure, globally and at fixed density. In the Riesz case, new evidence of the global minimality at fixed density of the BCC lattice is shown for and the HCP lattice is computed to have higher energy than the FCC (for $s>3/2$) and BCC (for ) lattices. In the Lennard-Jones case with exponents , the ground state among lattices is confirmed to be an FCC lattice whereas an HCP phase occurs once added to the investigated structures. Furthermore, phase transitions of type “FCC-SH” and “FCC-HCP-SH” (when the HCP lattice is added) as the inverse density V increases are observed for a large spectrum of exponents $(n,m)$. In the SH phase, the variation of the ratio Δ between the interlayer distance d and the lattice parameter a is studied as V increases. In the critical region of exponents , the SH phase with an extreme value of the anisotropy parameter Δ dominates. If one limits oneself to rigid lattices, the BCC-FCC-HCP phase diagram is found. For , the BCC lattice is the only energy minimizer. Choosing , the FCC and SH latices become minimizers.