Related papers: Absolute surface energy determination
We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the…
The relaxation of axisymmetric crystal surfaces with a single facet below the roughening transition is studied via a continuum approach that accounts for step energy g_1 and step-step interaction energy g_3>0. For diffusion-limited…
A novel surface correction method is proposed for bond based peridynamics which ensures energy consistency with a classical reference body for general affine deformations. This method is validated for simple geometries and then applied to a…
Total-reflection high-energy positron diffraction (TRHEPD) is a novel experimental method for the determination of surface structure, which has been extensively developed at the Slow Positron Facility, Institute of Materials Structure…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
We consider the surface Stokes equation on a smooth closed hypersurface in three-dimensional space. For discretization of this problem a generalization of the surface finite element method (SFEM) of Dziuk-Elliott combined with a Hood-Taylor…
In the framework of nuclear energy density functional (EDF) methods, many nuclear phenomena can be related to the deformation of intrinsic states. Their accurate modeling relies on the correct description of the change of nuclear binding…
We present a new approach for predicting stable equilibrium shapes of crystalline islands on flat substrates, as commonly occur through solid-state dewetting of thin films. The new theory is a generalization of the widely used Winterbottom…
A finite-element algorithm for computing free-surface flows driven by arbitrary body forces is presented. The algorithm is primarily designed for the microfluidic parameter range where (i) the Reynolds number is small and (ii) force-driven…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
We introduce an accurate and efficient method for characterizing surface wetting and interfacial properties, such as the contact angle made by a liquid droplet on a solid surface, and the vapor-liquid surface tension of a fluid. The method…
We consider a setting in which an evolving surface is implicitly characterized as the zero level of a level set function. Such an implicit surface does not encode any information about the path of a single point on the evolving surface. In…
A method for determination of bound state energies for an asymmetric quantum well with an arbitrary shape of the bottom is suggested. It is shown that how the equation determining the energy levels can be easily derived if one knows the…
We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the…
Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…
Griffith thermodynamic energy balance is employed to analyze cleavage phenomenon from atomic level. Results show that the cleavage toughness, the strain energy release rate, and the surface energy can be defined by the bond strength (the…
Using two different full-potential ab-initio techniques we introduce a simple, universal rule based on the number of broken first-neighbor bonds to determine the surface energies of the three noble metals Cu, Ag and Au. When a bond is…
We have performed orbital free ab initio molecular dynamics simulations in order to study the thermal behaviour of two open surfaces of solid metallic systems, namely the (110) face of fcc Al and the (10-10) face of hcp Mg. Our results…
Consider a surface, enclosing a fixed volume, described by a free-energy depending only on the local geometry; for example, the Canham-Helfrich energy quadratic in the mean curvature describes a fluid membrane. The stress at any point on…
The structure and energetics of the free surface of superfluid $^4$He are studied using the diffusion Monte Carlo method. Extending a previous calculation by Vall\'es and Schmidt, which used the Green's function Monte Carlo method, we study…