Novel Ground-State Crystals with Controlled Vacancy Concentrations: From Kagomé to Honeycomb to Stripes

Abstract

We introduce a one-parameter family, $0\le H\le 1$, of pair potential functions with a single relative energy minimum that stabilize a range of vacancy-riddled crystals as ground states. The "quintic potential" is a short-ranged, nonnegative pair potential with a single local minimum of height $H$ at unit distance and vanishes cubically at a distance of $\rt$. We have developed this potential to produce ground states with the symmetry of the triangular lattice while favoring the presence of vacancies. After an exhaustive search using various optimization and simulation methods, we believe that we have determined the ground states for all pressures, densities, and $0\le H\le 1$. For specific areas below $3\rt/2$, the ground states of the "quintic potential" include high-density and low-density triangular lattices, kagomé and honeycomb crystals, and stripes. We find that these ground states are mechanically stable but are difficult to self-assemble in computer simulations without defects. For specific areas above $3\rt/2$, these systems have a ground-state phase diagram that corresponds to hard disks with radius $\rt$. For the special case of H=0, a broad range of ground states is available. Analysis of this case suggests that among many ground states, a high-density triangular lattice, low-density triangular lattice, and striped phases have the highest entropy for certain densities. The simplicity of this potential makes it an attractive candidate for experimental realization with application to the development of novel colloidal crystals or photonic materials.

25 pages, 11 figures

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• Inverse Statistical Mechanics: Probing the Limitations of Isotropic Pair Potentials to Produce Ground-State Structural Extremes
• Designing convex repulsive pair potentials that favor assembly of kagome and snub square lattices
• Equilibrium clusters in suspensions of colloids interacting via potentials with a local minimum