Related papers: Step Free Energies at Faceted Solid-Liquid Interfa…
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions [Y.…
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…
Directional solidification of water-based solutions has emerged as a versatile technique for templating hierarchical porous materials. However, the underlying mechanisms of pattern formation remain incompletely understood. In this work, we…
Using a simple atomistic model of anharmonic nearest-neighbors interaction, we have calculated the step energies of strained hexagonal monolayer islands. These have been found to decrease with the absolute value of the misfit due to the…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
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)…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…
We present a strategy for the numerical solution of convection-coupled phase-transition problems, with focus on solidification and melting. We solve for the temperature and flow fields over time. The position of the phase-change interface…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
A phase-field model for three-phase flows is established by combining the Navier-Stokes (NS) and the energy equations, with the Allen-Cahn (AC) and Cahn-Hilliard (CH) equations and is demonstrated analytically to satisfy the energy…
We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
Gas-liquid-solid multiphase systems are ubiquitous in engineering applications, e.g. inkjet printing, spray drying and coating. Developing a numerical framework for modelling these multiphase systems is of great significance. An improved,…
Tensile stress generation associated with island coalescence is almost universally observed in thin films that grow via the Volmer-Weber mode. The commonly accepted mechanism for the origin of this tensile stress is a process driven by the…
We propose a sharp-interface model for solid-state dewetting of thin films with wetting potential, where the wetting effect is incorporated through a thickness-dependent surface energy. The model is governed by surface diffusion together…
We study a two-dimensional honeycomb lattice gas model with both nearest- and next-nearest-neighbor interactions in a staggered field, which describes the surface of stoichiometrically binary crystal. We calculate anisotropic step tension,…
Even though the study of interfacial phenomena dates back to Laplace and was formalised by Gibbs, it appears that some concepts and relations among them are still causing some confusion and debates in the literature, particularly for…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
In this work, a thermodynamically consistent and conservative diffuse-interface model for gas-liquid-solid multiphase flows is proposed. In this model, a novel free energy for the gas-liquid-solid multiphase flows is established according…