A sharp interface capturing approach is presented for two-phase flow simulations with phase change. The Gradient Augmented Level Set (GALS) method is coupled with the two-phase momentum and energy conservation equations to advect the liquid-gas interface and predict heat transfer with phase change. The Ghost Fluid Method (GFM) is adopted to discretize the advection and diffusion terms for veloc...

Ultrafast relaxation dynamics of electrons at dielectric-metal interfaces reflect the nature of the electronic interaction with both the substrate and the adsorbed layer. The full understanding of macroscopic electrical transport properties across an interface requires the knowledge of the energies, spatial extent of the interfacial electronic states, and the electron scattering length. With th...

We consider a thin curved film made of a martensitic material. The behavior of the film is governed by a free energy composed of a bulk energy term and an interfacial energy term. We show that the minimizers of the free energy converge to the minimizers of an energy depending on a two-dimensional deformation and one Cosserat vector field when the thickness of the curved film goes to zero. using...

In this study, based on the pressure blister test technique, a theoretical study on the synchronous characterization of surface and interfacial mechanical properties of thin-film/substrate systems with residual stress was presented, where the problem of axisymmetric deformation of a blistering film with initial stress was analytically solved and its closed-form solution was presented. The expre...

We study the bulk thermodynamics and interfacial properties of electrolyte solution mixtures by accounting for electrostatic interaction, ion solvation, and inhomogeneity in the dielectric medium in the mean-field framework. Difference in the solvation energy between the cations and anions is shown to give rise to local charge separation near the interface, and a finite Galvani potential betwee...

All-solid-state Li-ion batteries based on ceramic solid electrolyte materials are a promising next-generation energy storage technology with high energy density and enhanced cycle life. The poor interfacial conductance is one of the key limitations in enabling all-solid-state Li-ion batteries. However, the origin of this poor conductance has not been understood, and there is limited knowledge a...

We present a reliable method to define the interfacial particles for determining the crystal-melt interface position, which is the key step for the crystal-melt interfacial free energy calculations using capillary wave approach. Using this method, we have calculated the free energies gamma of the fcc crystal-melt interfaces for the hard-sphere system as a function of crystal orientations by exa...

The purpose of this article is to review analytical models of the anisotropy of segregation to grain boundaries (GBs) and surfaces, and to evaluate their predictions. A summary of Gibbsian interfacial thermodynamics is provided as an introduction to the topic. This is followed by a historical overview of previous analytical models. A recently developed model of the dependence of GB segregation ...

The width and energy of low-index interfacial boundaries (IFBs) in Ni–Ni3Al are calculated using first-principles methods for temperatures ranging from 0 to 1300 K. The low-temperature, coherent and chemically sharp (100), (110) and (111) IFBs are studied using conventional spin-polarized density functional methods. Cluster expansion methods, as implemented in the ATAT software suite, are used ...