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

DOI10.1111/SAPM.12533arXiv2107.14020OpenAlexW3185730071MaRDI QIDQ6089540FDOQ6089540

Authors: Laurent Bétermin, Ladislav Šamaj, Igor Travěnec 

Publication date: 15 December 2023

Published in: Studies in Applied Mathematics (Search for Journal in Brave)

Abstract: The Riesz potential $f_s(r)=r^{-s}$ is known to be an important building block of many interactions, including Lennard-Jones type potentials $f_{n,m}^{mLJ}(r):=a{r}^{-n}-b{r}^{-m}$, $n>m$ 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-Centred-Cubic lattice (BCC), Face-Centred-Cubic lattice (FCC), Simple Hexagonal lattices (SH) and Hexagonal Close-Packing structure (HCP), 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 $s<0$ and the HCP lattice is computed to have higher energy than the FCC (for $s>3/2$) and BCC (for $s<3/2$) lattices. In the Lennard-Jones case with exponents $3<m<n$, the ground state among lattices is confirmed to be a FCC lattice whereas a 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 $Delta$ between the inter-layer distance $d$ and the lattice parameter $a$ is studied as $V$ increases. In the critical region of exponents $0<m<n<3$, the SH phase with an extreme value of the anisotropy parameter $Delta$ dominates. If one limits oneself to rigid lattices, the BCC-FCC-HCP phase diagram is found. For $-2<m<n<0$, the BCC lattice is the only energy minimizer. Choosing $-4<m<n<-2$, the FCC and SH latices become minimizers.

Full work available at URL: https://arxiv.org/abs/2107.14020

zbMATH Keywords

latticesRiesz potentialground statesLennard-Jones potentialEpstein zeta function

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Quantum theory (81-XX)

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