Complex crystalline structures in a two-dimensional core-softened system

Soft Matter
Nikita P KryuchkovV N Ryzhov

Abstract

A transition from a square to a hexagonal lattice is studied in a 2D system of particles interacting via a core-softened potential. Due to the presence of two length scales of repulsion, different local configurations with four, five, and six neighbors are possible, leading to the formation of complex crystals. The previously proposed interpolation method is generalized to calculate pair correlations in crystals whose unit cell consists of more than one particle. The high efficiency of the method is illustrated using a snub square lattice as a representative example. Molecular dynamics simulations show that the snub square lattice is broken upon heating, generating a high-density quasicrystalline phase with 12-fold symmetry (HD12 phase). A simple theoretical model is proposed to explain the physical mechanism responsible for this phenomenon: with an increase in the density (from square to hexagonal phases), the concentrations of different local configurations randomly realized through a plane tiling change, which minimizes the energy of the system. The calculated phase diagram in the intermediate density range justifies the existence of the HD12 phase and demonstrates a cascade of first-order transitions "square - HD12 - hexago...Continue Reading

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Citations

Nov 24, 2018·Soft Matter·Nikita P KryuchkovStanislav O Yurchenko
Nov 21, 2018·Soft Matter·Kirill A KomarovStanislav O Yurchenko
Mar 11, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Luis A Padilla, Abelardo Ramírez-Hernández
Jan 3, 2020·The Journal of Chemical Physics·Kirill A KomarovStanislav O Yurchenko
Apr 9, 2018·The Journal of Chemical Physics·Stanislav O YurchenkoVadim V Brazhkin
Oct 8, 2018·The Journal of Chemical Physics·Sergey A KhrapakStanislav O Yurchenko
Sep 23, 2019·The Journal of Chemical Physics·Egor V YakovlevStanislav O Yurchenko
May 1, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yu D FominE N Tsiok
Feb 3, 2021·Journal of Chemical Theory and Computation·Hossein EslamiFlorian Müller-Plathe
Jan 21, 2021·Physical Review. E·David Ormrod MorleyMark Wilson
Mar 4, 2021·Soft Matter·Shubhendu Shekhar KhaliDebasish Chaudhuri
May 1, 2021·Physical Review Letters·Gerardo Campos-VillalobosAlessandro Patti
Jul 17, 2021·Physical Review Letters·Albert P BartókLivia B Pártay
Jun 12, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·Valeria Lotito, Tomaso Zambelli
Jan 16, 2020·Accounts of Chemical Research·Marcel ReyNicolas Vogel
Sep 3, 2021·The Journal of Chemical Physics·Kirill A KomarovStanislav O Yurchenko

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