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

DOI10.1111/SAPM.12533MaRDI QIDQ6089540zbMATH OpenOpenAlexFDO

Authors Laurent Bétermin, Ladislav Šamaj, Igor Travěnec

Publication date 15 December 2023

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

Copyright license Creative Commons Attribution 4.0 International

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)

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.

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Cited in

(4)

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