相关论文: Li-diffusion accelerates grain growth in intercala…
A mesoscopic grain-envelope model applying a phase-field front-propagation method is developed to simulate grain growth under additive manufacturing process conditions. The envelope represents the outer surface of dendritic grains through a…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides. In this study, we have developed a phase…
Electromigration-induced flow of islands and voids on the Cu(001) surface is studied at the atomic scale. The basic drift mechanisms are identified using a complete set of energy barriers for adatom hopping on the Cu(001) surface, combined…
A simplified model has previously described the inductive charging of colliding identical grains in the presence of an external electric field. Here we extend that model by including heterogeneous surface charge distributions, grain…
Induced-charge electro-osmosis (ICEO) is shown to control the length scale of the diffusion layer (DL), which in turn, affects the diffusion limited ion transport through the microchannel-Nafion membrane system. The ICEO vortices form at an…
A phase-field model is developed to simulate intergranular corrosion of ferritic/martensitic steels exposed to liquid lithium. The chromium concentration of the material is used to track the mass transport within the metal and liquid…
We study segregation and stratification of mixtures of grains differing in size, shape and material properties poured in two-dimensional silos using a microscopic lattice model for surface flows of grains. The model incorporates the…
Time-dependent multiphysics interactions that drive the energy transfer in electromechanical systems are poorly understood. We probe dielectric barrier discharge (DBD) with an external DC-augmented (DCA) field to reveal new mechanistic…
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
We discuss a theoretical model for bidirectional cargo transport in biological cells, which is driven by teams of molecular motors and subject to thermal fluctuations. The model describes explicitly the directed motion of the molecular…
Heavy fermion materials gain high electronic masses and expand Fermi surfaces when the high-temperature localized f electrons become itinerant and hybridize with the conduction band at low temperatures. However, despite the common…
We carefully investigated the storage of lithium in titania films on various substrates as a function of thickness. The experiments enable us to precisely separate contributions from bulk and boundary storage. The battery capacity…
We study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are typically neglected as they do not arise…
Interfaces are ubiquitous in Li-ion battery electrodes, occurring across compositional gradients, regions of multiphase intergrowths, and between electrodes and solid electrolyte interphases or protective coatings. However, the impact of…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for…