Related papers: Li-diffusion accelerates grain growth in intercala…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
We propose a new statistical physics model to study equilibrium solute segregation at grain boundaries and the resulting embrittlement effect. This low-temperature expansion model is general and efficient, and its parameters can be obtained…
We study the dynamics and morphology of grain growth with anisotropic energy and mobility of grain boundaries using a generalized phase field model. In contrast to previous studies, both inclination and misorientation of the boundaries are…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
There have been many experimental investigations into the ability of electric fields to enhance combustion by acting upon ion species present in flames [1]. In this work, we examine this phenomenon using a one-dimensional model of a lean…
Many fundamental processes of structural changes at surfaces occur on a pico- or femtosecond time scale. In order to study such ultra-fast processes, we have combined modern surface science techniques with fs-laser pulses in a pump-probe…
Understanding the interaction of kilojoule, picosecond laser pulse with long-scale length preplasma or homogeneous near critical density (NCD) plasma is crucial for guiding experiments at national short-pulse laser facilities. Using full…
The effect of the curvature of bilayer graphene on the interlayer diffusion of Li atoms is investigated using molecular dynamics simulations. A spectacular enhancement of the diffusion constant parallel to the folding axis is found. The…
Friction is the force resisting relative motion of objects. The force depends on material properties, loading conditions and external factors such as temperature and humidity, but also contact aging has been identified as a primary factor.…
We study invasion fronts and spreading speeds in two component reaction-diffusion systems. Using a variation of Lin's method, we construct traveling front solutions and show the existence of a bifurcation to locked fronts where both…
The evolution of two grains, which lie on a substrate and are in contact with each other, can be roughly described by a model in which the exterior surfaces of the grains evolve by surface diffusion and the grain boundary, namely the…
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response.…
Obtaining a complete picture of local processes still poses a significant challenge in battery research. Here we demonstrate an in-situ combination of multimodal neutron imaging with neutron diffraction for spatially resolved operando…
At high temperature and pressure, solid diffusion and chemical reactions between rock minerals lead to phase transformations. Chemical transport during uphill diffusion causes phase separation, that is, spinodal decomposition. Thus, to…
Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),\mathrm{LiMO_2} + x,\mathrm{Li_2MnO_3}$ ($M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine…
Percolation in systems made up of randomly placed impermeable grains is often examined in the context of system spanning clusters of connected solids forming above a relatively low critical grain density $\rho_{c1}$ or networks of…