相关论文: Nanoscale Equilibrium Crystal Shapes
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two…
We study numerically the equilibrium shapes, shape transitions and dislocation nucleation of small strained epitaxial islands with a two-dimensional atomistic model, using simple interatomic pair potentials. We first map out the phase…
Quantum confinement increases the spacing between energy levels as the nanocrystallite size is decreased. Its qualitative features hold both for states localized near the center of a nanocrystallite and those near the surface, such as…
We investigate the equilibrium properties of bcc-liquid interfaces modeled with a continuum phase-field crystal (PFC) approach [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)]. A multiscale analysis of the PFC model is carried out…
We study the equilibrium shape, shape transitions and optimal size of strained heteroepitaxial nanoislands with a two-dimensional atomistic model using simply adjustable interatomic pair potentials. We map out the global phase diagram as a…
Coherent crystalline interfaces form when a pair of joined crystals share lattice sites. Such interfaces are ubiquitous in materials, minerals, and compounds, with examples including grain boundaries in polycrystals and phase boundaries in…
Recently developed single-phase concentrated solid-solution alloys (CSAs) contain multiple elemental species in high concentrations with different elements randomly arranged on a crystalline lattice. These chemically disordered materials…
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…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…
This review introduces the elasticity theory of two-dimensional crystals and nematic liquid crystals on curved surfaces, the energetics of topological defects (disclinations, dislocations and pleats) in these ordered phases, and the…
We propose a novel approach to continuum modeling of the 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…
The topology and the geometry of a surface play a fundamental role in determining the equilibrium configurations of thin films of liquid crystals. We propose here a theoretical analysis of a recently introduced surface Frank energy, in the…
We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy…
Self-consistent Skyrme Hartree-Fock plus BCS calculations are performed to generate potential energy curves (PEC) in various chains of Pd, Xe, Ba, Nd, Sm, Gd, and Dy isotopes. The evolution of shapes with the number of nucleons is studied…
The free-energy barrier of filling a spherical cavity having an inner wall of various wettabiities is studied. The morphology and free energy of a lens-shaped droplet are determined from the minimum of the free energy. The effect of line…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
The surface energy of the nucleus of a stable phase growing in the presence of several amorphous metastable phases of character intermediate between the initial and the final phases may depend non-trivially on the size of the nucleus. This…
We study critical surfaces for a surface energy which contains the squared $L^2$ norm of the difference of the mean curvature $H$ and the spontaneous curvature $c_o$, coupled to the elastic energy of the boundary curve. We investigate the…