Computational self-assembly of a one-component icosahedral quasicrystal

Abstract

Icosahedral quasicrystals (IQCs) are a form of matter that is ordered but not periodic in any direction. All reported IQCs are intermetallic compounds and either of face-centred-icosahedral or primitive-icosahedral type, and the positions of their atoms have been resolved from diffraction data. However, unlike axially symmetric quasicrystals, IQCs have not been observed in non-atomic (that is, micellar or nanoparticle) systems, where real-space information would be directly available. Here, we show that an IQC can be assembled by means of molecular dynamics simulations from a one-component system of particles interacting via a tunable, isotropic pair potential extending only to the third-neighbour shell. The IQC is body-centred, self-assembles from a fluid phase, and in parameter space neighbours clathrates and other tetrahedrally bonded crystals. Our findings elucidate the structure and dynamics of the IQC, and suggest routes to search for it and design it in soft matter and nanoscale systems.

Rational design of nanomaterials from assembly and reconfigurability of polymer-tethered nanoparticles

“…[85] Similarly, simplistic versions of these building blocks could, for example, suppress the formation of close-packed structures that then lead to other complex structures that would be otherwise inaccessible, such as quasicrystals or Frank-Kasper phases. [14,86,87] Toward this end, the work has begun on dynamic blocks that can reconfigure during assembly. Early investigations were largely centered on simply introducing anisotropy in a single dimension to building blocks during a simulation.…”

Three-Dimensional Icosahedral Phase Field Quasicrystal

“…The latter include micellar melts [5,6] formed, e.g., from linear, dendrimer or star block copolymers. Recently, three-dimensional (3D) icosahedral QCs have been found in molecular dynamics simulations of particles interacting via a three-well pair potential [7].In recent years, model systems in two dimensions (2D) have been studied in order to understand soft matter QC formation and stability [8][9][10][11][12]. Phase field crystal models have been employed to simulate the growth of 2D QCs [13] and the adsorption properties on a quasicrystalline substrate [14].…”

“…The latter include micellar melts [5,6] formed, e.g., from linear, dendrimer or star block copolymers. Recently, three-dimensional (3D) icosahedral QCs have been found in molecular dynamics simulations of particles interacting via a three-well pair potential [7].…”

Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals

“…19,20 Many studies have investigated the local atomic structures and the corresponding dynamic properties when determining the structural properties of the quasicrystals owing to the lack of translational periodicity. 21 Although the naturally or synthesized quasicrystals are all composed of several components 2,22,23 and no single-component quasicrystal has been found to date, to avoid the high complexity in the multi-component quasicrystals in theoretical investigations, many studiesinvestigate the structural and dynamic properties of quasicrystals using the one-component model 24,25 (an important reason for such achoice arises from there being no proper force fields between the multi-component interactions). For example, Engel et al used a tunable pair potential to investigate the structures and dynamics of a one-component icosahedral quasicrystal.…”

“…For example, Engel et al used a tunable pair potential to investigate the structures and dynamics of a one-component icosahedral quasicrystal. 25 Although many investigations have been performed either on the melting behavior or on the structural variations for several metal clusters, there is still a lack of studies for a wide range of sizes and elements. In this work, we use molecular dynamics simulations to study the dynamicstabilities of icosahedral-like clusters of 15 M n (M = Mg, Al, Ti, Fe, Co, Ni, Cu, Zr, Rh, Pd, Ag, Ir, Pt, Au, and Pb; n = 13 -2157) clusters.The differences of the size ranges involved in the different icosahedral-like dynamic stabilities are emphasized and the different formation abilities of the quasicrystals are analyzed according to the local structure and dynamics in the quasicrystals.…”