Related papers: Reconstruction changes drive surface diffusion and…
The dissolution of porous materials in a flow field shapes the morphologies of many geologic landscapes. Identifying the dissolution front, the interface between the reactive and the unreactive regions in a dissolving medium, is a…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
The oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagram, with the aim to determine and control structural,…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
Atomic diffusion at nanometer length scale may differ significantly from bulk diffusion, and may sometimes even exhibit counterintuitive behavior. In the present work, taking Cu/Ni as a model system, a general phenomenon is reported which…
Rearrangement of atoms due to broken translational symmetries at the surface of SrTiO$_3$ is scarcely debatable in the present day scenario. Actual concern demands to unveil the true structure and precise mechanism responsible for atomic…
We study the collective diffusion in chain structures on anisotropic substrates like (112) bcc and (110) fcc surfaces with deep troughs in the substrate potential corrugation. These chain structures are aligned normal to the troughs and can…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
Biological adhesion is a critical mechanical function of complex organisms operating at multiple scales. At the cellular scale, cell-cell adhesion is remarkably tunable to enable both cohesion and malleability during development,…
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…
The lifetime of moving metallic components is often limited by accelerated oxidation. Yet, the mechanisms and pathways for oxidation during tribological loading are not well understood. Using copper as a model system, tribologically-induced…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
Enhancing properties and performances of aluminium alloys by a control of their solidification is pivotal in automotive and aerospace industries. The fundamental role of the structure-diffusion relationship is investigated for Al-Mg-Si…
Atomically engineered oxide multilayers and superlattices display unique properties responsive to the electronic and atomic structures of the interfaces. We have followed the growth of ferroelectric BaTiO3 on SrRuO3 electrode with in situ…
Coarsening of bicontinuous microstructures is observed in a variety of systems, such as nanoporous metals and mixtures that have undergone spinodal decomposition. To better understand the morphological evolution of these structures during…
We report on the non-trivial nanoscale kinetics of the deposition of novel complex oxide heterostructures composed of a unit-cell thick correlated metal LaNiO3 and dielectric LaAlO3. The multilayers demonstrate exceptionally good…
We present a study of the spreading of liquid droplets on a solid substrate at very small scales. We focus on the regime where effective wetting energy (binding potential) and surface tension effects significantly influence steady and…
Nanocrystalline materials are well known for their beneficial mechanical and physical properties. However, it is of utmost importance to stabilize the microstructure at elevated temperatures to broaden the window of application e.g. by…