Finite Crystallization and Wulff shape emergence for ionic compounds in the square lattice

DOI10.1088/1361-6544/AB591FMaRDI QIDQ5215407zbMATH OpenOpenAlexFDO

Authors Manuel Friedrich, Leonard Kreutz

Publication date 10 February 2020

Published in Nonlinearity (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1903.00331

zbMATH Keywords

configurational energy minimizationcrystallizationground stateionic dimersnet chargesquare latticeWulff shape

Mathematics Subject Classification ID

Dynamic lattice systems (kinetic Ising, etc.) and systems on graphs in time-dependent statistical mechanics (82C20) Interacting particle systems in time-dependent statistical mechanics (82C22) Statistical mechanics of crystals (82D25)

Abstract: We present two-dimensional crystallization results in the square lattice for finite particle systems consisting of two different atomic types. We identify energy minimizers of configurational energies featuring two-body short-ranged particle interactions which favor some reference distance between different atomic types and contain repulsive contributions for atoms of the same type. We first prove that ground states are connected subsets of the square lattice with alternating arrangement of the two atomic types in the crystal lattice, and address the emergence of a square macroscopic Wulff shape for an increasing number of particles. We then analyze the signed difference of the number of the two atomic types, the so-called net charge, for which we prove the sharp scaling $mO(n^{1/4})$ in terms of the particle number $n$. Afterwards, we investigate the model under prescribed net charge. We provide a characterization for the minimal energy and identify a critical net charge beyond which crystallization in the square lattice fails. Finally, for this specific net charge we prove a crystallization result and identify a diamond-like Wulff-shape of energy minimizers which illustrates the sensitivity of the macroscopic geometry on the net charge.

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Cited in

(18)

• Emergence of rigid polycrystals from atomistic systems with Heitmann-Radin sticky disk energy
• Crystallization to the square lattice for a two-body potential
• Crystallization in a one-dimensional periodic landscape
• Maximal fluctuations on periodic lattices: an approach via quantitative Wulff inequalities
• Effect of periodic arrays of defects on lattice energy minimizers
• Minimizing atomic configurations of short range pair potentials in two dimensions: crystallization in the Wulff shape
• Note on crystallization for alternating particle chains
• Crystallization in the hexagonal lattice for ionic dimers
• On the optimality of the rock-salt structure among lattices with charge distributions
• Finite crystallization in the square lattice
• On energy ground states among crystal lattice structures with prescribed bonds
• A compactness theorem for functions on Poisson point clouds
• Crystallinity of the Homogenized Energy Density of Periodic Lattice Systems
• The double-bubble problem on the square lattice
• Emergence of Wulff-crystals from atomistic systems on the FCC and HCP lattices
• A proof of finite crystallization via stratification
• The square sticky disk: crystallization and gamma-convergence to the octagonal anisotropic perimeter
• Crystallization in the Winterbottom shape and sharp fluctuation laws

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