相关论文: Energetic driving force for preferential binding o…
The evaporation of molecules from dust grains is crucial to understand some key aspects of the star- and the planet-formation processes. During the warm-up phase the presence of young protostellar objects induces molecules to evaporate from…
Motivated by experimental hints for supersolidity in Helium-4, we perform Monte Carlo simulations of vacancies and interstitials in a classical two-and three-dimensional Lennard-Jones solid. We confirm a strong binding energy of vacancies…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…
Grain boundaries can dissociate into facets if that reduces their excess energy. This, however, introduces line defects at the facet junctions, which present a driving force to grow the facets in order to reduce the total number of…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…
A discrete-to-continuum analysis for free-boundary problems related to crystalline films deposited on substrates is performed by $\Gamma$-convergence. The discrete model here introduced is characterized by an energy with two contributions,…
The formation of helium cavities in coarse-grained materials produces hardening proportional to the number density and size of the cavities and due to the interaction of dislocations with intragranular helium defects. In nanostructured…
We present quantum-based simulations of single grain boundary reflectivity of electrons in metals, Cu and Ag. We examine twin and non-twin grain boundaries using non-equilibrium Green's function and first principles methods. We also…
Calculation of energy of migration for number of molecular crystals consisting of centrosymmetrical and non-centrosymmetrical molecules was carried out by using a method of atom-atom potentials. It is shown, that the potential barrier is…
The three-dimensional microstructure of Ni, observed after five annealing intervals, was compared to simulations of grain growth using the threshold dynamics method with the assumption of capillarity as the only driving force. A…
Turbulent plasmas notably self-organize to higher energy states upon application of additional free energy sources or modification of edge operating conditions. Mechanisms whereby such bifurcations occur have been actively debated for…
The effects of micro-alloying element, vanadium, on a bcc Fe \Sigma 3(111)[1-10] symmetric tilt grain boundary strength are studied using density functional theory calculations. The lowest energy configuration of the grain boundary…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
Interstellar dust grains exhibit complex dynamics which is essential for understanding many key interstellar processes that involve dust, including grain alignment, grain growth, grain shattering etc. Grain rotational and translational…