Related papers: Isomorph invariance of classical crystals' structu…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
We analyze the ground states and the elementary collective excitations (phonons) of a class of systems, which form cluster crystals in the absence of attractions. Whereas the regime of moderate-to-high-temperatures in the phase diagram has…
We consider the possibility that classical dynamical systems display motion in their lowest energy state, forming a time analogue of crystalline spatial order. Challenges facing that idea are identified and overcome. We display arbitrary…
A crystal lattice, when confined to the surface of a cylinder, must have a periodic structure that is commensurate with the cylinder circumference. This constraint can frustrate the system, leading to oblique crystal lattices or to…
Momentum-space nonsymmorphic symmetries have recently attracted significant interest in both artificial and condensed-matter crystals, whereas real-space nonsymmorphic symmetries have long played an important role in the study of…
We demonstrate that nascent polymer crystals (i.e., nuclei) are anisotropic entities, with neither spherical nor cylindrical geometry, in contrast to previous assumptions. In fact, cylindrical, spherical, and other high symmetry geometries…
The observation is presented of naturally occurring pairing of particles and their cooperative drift in a two-dimensional plasma crystal. A single layer of plastic microspheres was suspended in the plasma sheath of a capacitively coupled rf…
The average number of constraints per particle $< C_{total} >$ in mechanically stable systems of Platonic solids (except cubes) approaches the isostatic limit at the jamming point ($< C_{total} > \rightarrow 12$), though average number of…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…
We investigate the formation of cluster crystals with multiply occupied lattice sites on a spherical surface in systems of ultra-soft particles interacting via repulsive, bounded pair potentials. Not all interactions of this kind lead to…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
The effect of rough walls on the phase behaviour of a confined liquid crystal (LC) fluid is studied using constant pressure Monte Carlo simulations. The LC is modelled as a fluid of soft ellipsoidal molecules and the rough walls are…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
In Statistical Mechanics, Tsallis distributions were apparently conceived in connection with systems presenting long--range interactions. In fact, they were observed in numerical computations for models of such a type, as occurring in the…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
We perform computational studies of static packings of a variety of nonspherical particles including circulo-lines, circulo-polygons, ellipses, asymmetric dimers, and dumbbells to determine which shapes form hypostatic versus isostatic…
A comparative study of the dynamics of inherent structures at low temperatures is performed on different models of glass formers: a three dimensional Lennard-Jones binary mixture (LJBM), facilitated spin models (either symmetrically…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…