相关论文: Polymorph selection during crystallization of a mo…
The phase diagram of colloidal hard superballs, of which the shape interpolates between cubes and octahedra via spheres, is determined by free-energy calculations in Monte Carlo simulations. We discover not only a stable face-centered cubic…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
With numerical simulations of the mW model of water, we investigate the energetic stability of crystalline clusters for both Ice I (cubic and hexagonal ice) and for the metastable Ice 0 phase as a function of the cluster size. Under a large…
We extend previous analysis of data for the melt-nucleus interfacial free energy, $\gamma$, gained from optical experiments on suspensions of charged colloidal spheres, which crystallize with body centred cubic (bcc) crystal structures.…
We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through…
We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the…
Monte Carlo simulations of crystal nuclei coexisting with the fluid phase in thermal equilibrium in finite volumes are presented and analyzed, for fluid densities from dense melts to the vapor. Generalizing the lever-rule for two-phase…
The layered crystal formation in dusty plasma medium depicted by the Yukawa interaction amidst dust has been investigated using Molecular Dynamics simulations. The multilayer structures are shown to form in the presence of a combined…
Within the frame of an effective, coarse-grained hydrophobic-polar protein model, we employ multicanonical Monte Carlo simulations to investigate free-energy landscapes and folding channels of exemplified heteropolymer sequences, which are…
We study elastic properties of solid Yukawa systems. Elastic moduli and effective shear modulus of body-centered cubic (bcc) and face-centered cubic (fcc) lattices are obtained from electrostatic energies of deformed crystals. For the bcc…
The phase diagram of Yukawa particles confined between two parallel hard walls is calculated at zero-temperature beyond the bilayer regime by lattice-sum-minimization. Tuning the screening, a rich phase behavior is found in the regime…
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 numerous realizations of complex plasmas, dust-dust interactions are characterized by two screening lengths and are thus better described by a combination of Yukawa potentials. The present work investigates the static correlations and…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
We report that binary dispersions of like-charged colloidal particles with large charge asymmetry but similar size exhibit phase separation into crystal and fluid phases under very low salt conditions. This is unexpected because the…
Properties of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form are investigated numerically. A considerable number of glassy local…
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational…
We apply a simple dynamical density functional theory, the phase-field-crystal (PFC) model, to describe homogeneous and heterogeneous crystal nucleation in 2d monodisperse colloidal systems and crystal nucleation in highly compressed Fe…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic…