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Effect of Periodic Arrays of Defects on Lattice Energy Minimizers

We consider interaction energies [Formula: see text] between a point [Formula: see text] , [Formula: see text] , 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 optimali...

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Autor principal: Bétermin, Laurent
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8550119/
https://www.ncbi.nlm.nih.gov/pubmed/34720697
http://dx.doi.org/10.1007/s00023-021-01045-0
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author Bétermin, Laurent
author_facet Bétermin, Laurent
author_sort Bétermin, Laurent
collection PubMed
description We consider interaction energies [Formula: see text] between a point [Formula: see text] , [Formula: see text] , 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 [Formula: see text] when integer sublattices kL are removed (periodic arrays of vacancies) or substituted (periodic arrays of substitutional defects). We consider separately the non-shifted ([Formula: see text] ) and shifted ([Formula: see text] ) 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.
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spelling pubmed-85501192021-10-29 Effect of Periodic Arrays of Defects on Lattice Energy Minimizers Bétermin, Laurent Ann Henri Poincare Original Paper We consider interaction energies [Formula: see text] between a point [Formula: see text] , [Formula: see text] , 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 [Formula: see text] when integer sublattices kL are removed (periodic arrays of vacancies) or substituted (periodic arrays of substitutional defects). We consider separately the non-shifted ([Formula: see text] ) and shifted ([Formula: see text] ) 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. Springer International Publishing 2021-03-27 2021 /pmc/articles/PMC8550119/ /pubmed/34720697 http://dx.doi.org/10.1007/s00023-021-01045-0 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Original Paper
Bétermin, Laurent
Effect of Periodic Arrays of Defects on Lattice Energy Minimizers
title Effect of Periodic Arrays of Defects on Lattice Energy Minimizers
title_full Effect of Periodic Arrays of Defects on Lattice Energy Minimizers
title_fullStr Effect of Periodic Arrays of Defects on Lattice Energy Minimizers
title_full_unstemmed Effect of Periodic Arrays of Defects on Lattice Energy Minimizers
title_short Effect of Periodic Arrays of Defects on Lattice Energy Minimizers
title_sort effect of periodic arrays of defects on lattice energy minimizers
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8550119/
https://www.ncbi.nlm.nih.gov/pubmed/34720697
http://dx.doi.org/10.1007/s00023-021-01045-0
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