Related papers: Solid-phase structures of the Dzugutov pair potent…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
We study the kinetics of the liquid-to-crystal transformation and of gel formation in colloidal suspensions of oppositely charged particles. We analyse, by means of both computer simulations and experiments, the evolution of a fluid…
A structure model of atoms of two sizes, interacting with Lennard-Jones potentials and simulated by molecular dynamics, was observed to freeze into a decagonal quasicrystal dominated by Frank-Kasper coordination shells and closely related…
Stable vortices with topological charge of 3 and 4 are examined numerically and analytically in photonic quasicrystals created by interference of 5 as well as 8 beams, in the cases of cubic as well as saturable nonlinearities. These…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…
Isotropic pair potentials that are bounded at the origin have been proposed from time to time as models of the effective interaction between macromolecules of interest in the chemical physics of soft matter. We present a thorough study of…
Development of reliable interatomic potentials is crucial for theoretical studies of relationship between chemical composition, structure and observable properties in glass-forming metallic alloys. Due to ambiguity of potential…
We study a two-dimensional fluid of particles interacting through a spherically-symmetric and marginally soft two-body repulsion. This model can exist in three different crystal phases, one of them with square symmetry and the other two…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
By imaging single-shot realizations of an organic polariton quantum fluid, we observe the long-sought dynamical instability of non-equilibrium condensates. Without any free parameters, we find an excellent agreement between the experimental…
We study possible quantum states of two correlated electrons in a two-dimensional crystal and find a metastable energy band of the electron pair between the two lowest single-electron bands. These metastable states result from the interplay…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
We present an \textit{ab-initio} study of the quasi-2D layered perovskite Sr$_3$Hf$_2$O$_7$ com\-pound, performed within the framework of the Density Functional Theory and lattice dynamics analysis. At high temperatures, this compound takes…
Motivated by recent experimental findings, we investigate the possible occurrence and characteristics of quasicrystalline order in two-dimensional mixtures of point dipoles with two sorts of dipole moments. Despite the fact that the dipolar…
We propose a dynamical protocol to probe the rigidity and phase coherence of dipolar supersolids by merging initially separated fragments in quasi-one-dimensional (1D) double-well potentials. Simulations based on the extended…
The self-assembly of two-dimensional dodecagonal quasicrystal (DDQC) from patchy particles are investigated by Brownian dynamics simulations. The patchy particle has a five-fold rotational symmetry pattern described by the spherical…