Effect of periodic arrays of defects on lattice energy minimizers

TL;DR

This paper studies how introducing periodic arrays of vacancies or substitutional defects affects the optimality of lattice configurations in energy minimization problems with radially symmetric potentials.

Contribution

It provides general conditions under which lattice optimality is preserved or lost when defects are introduced, including specific results for inverse power laws and Lennard-Jones potentials.

Findings

Conditions for preservation of minimality with defects.

Necessary and sufficient conditions for inverse power and Lennard-Jones potentials.

Applications to Kagome lattice and ionic structures.

Abstract

We consider interaction energies $E_f[L]$ between a point $O\in \mathbb{R}^d$, $d\geq 2$, and a lattice $L$ containing $O$, where the interaction potential $f$ is assumed to be radially symmetric and decaying sufficiently fast at infinity. We investigate the conservation of optimality results for $E_f$ when integer sublattices $k L$ are removed (periodic arrays of vacancies) or substituted (periodic arrays of substitutional defects). We consider separately the non-shifted ($O\in k L$) and shifted ($O\not\in k L$) cases and we derive several general conditions ensuring the (non-)optimality of a universal optimizer among lattices for the new energy including defects. Furthermore, in the case of inverse power laws and Lennard-Jones type potentials, we give necessary and sufficient conditions on non-shifted periodic vacancies or substitutional defects for the conservation of minimality results at fixed density. Different examples of applications are presented, including optimality results for the Kagome lattice and energy comparisons of certain ionic-like structures.