相关论文: Nanoscale Equilibrium Crystal Shapes

The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…

Using molecular simulation, we study the nucleation process from supercooled liquid alloys of Cu and Pd. The simulations reveal a complex interplay between the size of the crystal nucleus and its composition that greatly impacts the…

The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…

We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…

The combined effect of finite potential barriers and dielectric mismatch between dot and matrix on excitonic properties of semiconductor quantum dots has been studied. To avoid the unphysical divergence in the self-polarization energy which…

We consider the asymmetric six--vertex model, {\it i.e.} the symmetric six--vertex model in an external field with both horizontal and vertical components, and the relevant asymmetric $XXZ$ chain. The model is widely used to describe the…

The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…

Understanding crystal shapes is a fundamental subject in surface science. It is now well studied how chemical bondings determine crystal shapes via dependence of surface energies on surface orientations. Meanwhile, discoveries of…

The structure of the electron quantum size levels in spherical nanocrystals is studied in the framework of an eight--band effective mass model at zero and weak magnetic fields. The effect of the nanocrystal surface is modeled through the…

We consider electrostatic interactions in two classes of nanostructures embedded in a three dimensional space: (1) helical nanotubes, and (2) thin films with uniform bending (i.e., constant mean curvature). Starting from the atomic scale…

Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…

We propose a novel approach to continuum modelling of dynamics of crystal surfaces. Our model follows the evolution of an ensemble of step configurations, which are consistent with the macroscopic surface profile. Contrary to the usual…

Equilibrium relationships involving solids are based on bulk thermodynamic properties that concern ideal crystals of infinite size. However, real processes towards equilibrium imply development of finite molecular-scale entities. The…

We consider nematic liquid crystals in a bounded, convex polyhedron described by a director field n(r) subject to tangent boundary conditions. We derive lower bounds for the one-constant elastic energy in terms of topological invariants.…

The surface free energy of ideal hard rods near curved hard surfaces is determined to second order in curvature for surfaces of general shape. In accordance with previous results for spherical and cylindrical surfaces it is found that this…

The equilibrium state of a superfluid in a rotating cylindrical vessel is a vortex crystal -- an array of vortex lines which is stationary in the rotating frame. Experimental realisations of this behaviour typically show a sequence of…

As a departure from existing continuum approaches for describing the stability and evolution of surfaces of crystalline materials, this article provides a description of surface evolution based on the physics of the main feature imposed by…

In this paper we study the equilibrium shape of an interface that represents the lateral boundary of a pore channel embedded in an elastomer. The model consists of a system of PDEs, comprising a linear elasticity equation for displacements…

The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…

The shape of nanocrystals is crucial in determining their surface area, reactivity, optical properties, mechanical strength, and self-assembly behavior. Traditionally, shape control has been achieved through empirical methods, highlighting…