相关论文: The link between Microstructural Heterogeneity, Di…
Understanding energy transport in semiconductors is critical for design of electronic and optoelectronic devices. Semiconductor material properties such as charge carrier mobility or diffusion length are commonly measured in bulk crystals…
Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…
Bone is a multiscale heterogeneous materiel of which principal function is to support the body structure and to resist mechanical loading and fractures. Bone strength does not depend only on the quantity and quality of bone which is…
A mesoscopic model for shear plasticity of amorphous materials in two dimensions is introduced, and studied through numerical simulations in order to elucidate the macroscopic (large scale) mechanical behavior. Plastic deformation is…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…
Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
Elastomeric mechanical metamaterials exhibit unconventional behaviour, emerging from their microstructures often deforming in a highly nonlinear and unstable manner. Such microstructural pattern transformations lead to non-local behaviour…
The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored despite their importance for storage security. This lack of…
Crystalline plasticity is strongly interlinked with dislocation mechanics and nowadays is relatively well understood. Concepts and physical models of plastic deformation in amorphous materials on the other hand - where the concept of linear…
Thick-section plates made from a recently developed Al-Cu-Mg-Li alloy have been evaluated to understand the influence of microstructure on the anisotropy of tensile strengths after natural and artificial ageing treatment. Pancake-shaped…
The common notion suggests that metallic glasses (MGs) are a homogeneous solid at the macroscopic scale; however, recent experiments and simulations indicate that MGs contain nano-scale elastic heterogeneities. Despite the fundamental…
We have investigated the hydrogen-bonded structures in liquid methanol and a 7:3 mole fraction aqueous solution using classical Molecular Dynamics simulations at 298K and ambient pressure. We find that, in contrast to recent predictions…
We employ a canonical variational framework for the predictive characterization of structural instabilities that develop during the diffusion-driven transient swelling of hydrogels under geometrical constraints. The variational formulation…
Residual stress engineering is very widely used in the design of new advanced lightweight materials. For metallic glasses the attention has been on structural changes and rejuvenation processes. High energy scanning X-ray diffraction strain…
The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
Crystal plasticity finite element simulations are frequently employed to predict the plastic anisotropy of polycrystalline metals based on their crystallographic texture. In age-hardenable aluminium alloys, however, the texture-induced…
Particle suspensions, present in many natural and industrial settings, typically contain aggregates or other microstructures that can complicate macroscopic flow behaviors and damage processing equipment. Recent work found that applying…