Related papers: Li-diffusion accelerates grain growth in intercala…
This work studies the likely dust seeding processes arising from alkali metal and alkaline earth ionisation, epoxidation (epoxide bond formation via oxygen atom insertion into C=C bonds), and grain charge disproportionation (the existence…
Space charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacancy migration and ionic conductivity in oxide ceramics.…
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the grains…
Evidence suggests that the transport rate of a passive particle at long timescales is enhanced due to interactions with the surrounding active ones in a size- and composition-dependent manner. Using a system of particles with different…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
A continuum grain boundary model is developed that uses experimentally measured grain boundary energy data as a function of misorientation to simulate idealized grain boundary evolution in a 1-D grain array. The model uses a continuum…
In condensed matter, scattering processes determine the transport of charge carriers. In case of heterostructures, interfaces determine many dynamic properties like charge transfer and transport and spin current dynamics. Here we discuss…
In a recent paper (Gonzalez et al., 2023), we investigated the motion of grains within a granular bed sheared by a viscous fluid, and showed how segregation and hardening occur in the fluid- (bedload) and solid-like (creep) regions. In this…
The charging of conducting or alternatively insulating dust grains in a supersonic plasma flow with a directed photon flux is studied by the particle-in-cell method. The electron emission modifies the surface charge distribution on a grain…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
Lithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion intercalation reactions. Using the recently developed Cahn-Hilliard reaction (CHR) theory, we investigate a simple…
Dopants can significantly affect the properties of oxide ceramics through their impact on the property-determined microstructure characteristics such as grain boundary (GB) segregation, space charge layer formation in the GB vicinity, and…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
The response of Ni-Cr alloys to exposure to molten chloride and fluoride salts is typically characterized by Cr dealloying with the formation of a Cr-depleted bi-continuous porous subsurface layer. The exact mechanism behind the loss of Cr…
Interband and intraband transitions are fundamental concepts in the study of electronic properties of materials, particularly semiconductors and nanomaterials. These transitions involve the movement of electrons between distinct energy…
Charge transfer in type-II heterostructures plays important roles in determining device performance for photovoltaic and photocatalytic applications. However, current theoretical studies of charge transfer process don't consider the effects…
A combination of experimental measurements and numerical simulations are used to characterize the mechanical and electrochemical response of thin film amorphous Si electrodes during cyclic lithiation. Parameters extracted from the…
We study the half filled extended Hubbard model on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size 8-20. We show that the model exhibits metallic, Mott insulating, and charge ordered phases,…
A theoretical investigation of the effects of elastic coherency on the thermodynamics, kinetics, and morphology of intercalation in single LiFePO4 nanoparticles yields new insights into this important battery material. Anisotropic elastic…
We utilized synchrotron-based in-situ diffraction and dominant shear deformation to identify, dissect, and quantify the relevant deformation mechanisms in nanocrystalline $\mathrm{Pd}_{90}\mathrm{Au}_{10}$ in the limiting case of grain…