Related papers: Reconstruction changes drive surface diffusion and…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
The experimental line shape broadening observed in adsorbate diffusion on metal surfaces with increasing coverage is usually related to the nature of the adsorbate-adsorbate interaction. Here we show that this broadening can also be…
The key to most surface phenomenon lies with the surface structure. Particularly it is the charge density distribution over surface that primarily controls overall interaction of the material with external environment. It is generally…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
The interfacial structure and dynamics of water in a microscopically confined geometry is imaged in three dimensions and on millisecond time scales. We developed a 3D wide-field second harmonic microscope that employs structured…
Electron transport is studied in surface oxidized single-crystal copper thin films with a thickness of up to 5.6 nm by applying density functional theory and density functional tight binding methods to determine electron transport…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of…
An oxidation process is simulated for a bundle of metal tubes in a cross-flow. A fluid flow is governed by the incompressible Navier-Stokes equations. To describe the transport of oxygen, the corresponding convection-diffusion equation is…
Chemical modifications such as intercalation can be used to modify surface properties or to further functionalize the surface states of topological insulators. Using ambient pressure X-ray photoelectron spectroscopy, we report copper…
While diffusion models are attracting increasing attention for the design of novel materials, their ability to generate low-energy structures in unexplored chemical spaces has not been systematically assessed. Here, we evaluate the…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
We report on a systematic study of a number of structurally identical but chemically distinct transition metal oxides in order to determine how the material-specific properties such as the composition and the strain affect the properties at…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
Most of the physically based techniques for rendering translucent objects use the diffusion theory of light scattering in turbid media. The widely used dipole diffusion model (Jensen et al. 2001) applies the diffusion-theory formula derived…
Fickian diffusion is often used to model moisture transport through barrier coatings, where the goal is to protect an underlying substrate from the onset of corrosion caused by buildup of water or other aggressive species. Such coatings are…
Organisms in nature can alter the short-range order of an amorphous precursor phase, thereby controlling the resulting crystalline structure. This phenomenon inspired an investigation of the effect of modifying the short-range order within…
In this paper we consider the problem of acoustic inversion in the context of the optoacoustic tomography image reconstruction problem. By leveraging the ability of the recently proposed diffusion models for image generative tasks among…
We report results of molecular dynamics simulations of a binary Lennard-Jones system at zero pressure in the undercooled liquid and glassy states. We first follow the evolution of diffusivity and dynamic heterogeneity with temperature and…