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Thin films of transition metal oxides open up a gateway to nanoscale electronic devices beyond silicon characterized by novel electronic functionalities. While such films are commonly prepared in an oxygen atmosphere, they are typically…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
Atomic-scale investigation on mechanical behaviors is highly necessary to fully understand the fracture mechanics especially of brittle materials, which are determined by atomic-scale phenomena (e.g., lattice trapping). Here, exfoliated…
While diffusion in crystalline solids is quantitatively understood through defect-mediated atomic hops, no comparable quantitative framework exists for glasses. In these systems, the origin of large diffusion activation energies remains…
The morphological evolution of nanoporous gold is generally believed to be governed by surface diffusion. This work specifically explores the dependence of mass transport by surface diffusion on the curvature of a gold surface. The surface…
In this paper we present a generalization of a simple solid-on-solid epitaxial model of thin films growth, when surface morphology anisotropy is provoked by anisotropy in model control parameters: binding energy and/or diffusion barrier.…
We seek to give users precise control over diffusion-based image generation by modeling complex scenes as sequences of layers, which define the desired spatial arrangement and visual attributes of objects in the scene. Collage Diffusion…
The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxial growth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often…
For a substance diffusing on a curved surface, we obtain an explicit relation valid for very small values of the time, between the local concentration, the diffusion coefficient, the intrinsic spatial curvature and the time. We recover the…
We investigate how models of fluid properties and boundary conditions influence predictions of convective mixing in confined porous media, with relevance to subsurface carbon dioxide storage. Using high-resolution simulations at high…
Patterns on curved surfaces are ubiquitous, yet the influence of surface geometry on pattern dynamics remains elusive. We recently reported a new mechanism of pattern propagation in which a static pattern on a flat plane becomes a…
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated…
We develop and validate a new model to study simultaneous erosion and deposition in three-dimensional porous media. We study the changes of the porous structure induced by the deposition and erosion of matter on the solid surface and find…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
Oxygen and other light elements comprise up to 5 wt% of the Earth's outer-core, and may significantly influence its physical properties and the operation of the geodynamo. Here we report in situ x-ray diffraction measurements of Fe, Fe +…
Structure of monolayers built during adsorption process is strongly related to the properties of adsorbed particles. The most important factor is their shape. For example, adsorption of elongated molecules on patterned surfaces may produce…
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction and stability of oxygen species at the Ag(111)…
During plastic deformation, metals change shape while continuously becoming stronger. The microscopic origin of these processes lies in the proliferation and movement of line defects, dislocations, and the subsequent self-organisation and…
The control of atomic motion through laser cooling has revolutionized quantum technologies, enabling applications ranging from quantum computing to precision metrology. However, the spatial spreading of subrecoil-laser-cooled atoms --…
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO$_2$ activation. However, its effect on the molecular charging process, the key to forming the CO$_2^{\delta-}$ intermediate, remains poorly understood. We…