Related papers: Modeling and Simulation of Chemo-Elasto-Plasticall…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
The response of amorphous solids to a mechanical perturbation consists in an elastic and a plastic deformation. The latter is mediated by localized irreversible rearrangements associated with Eshelby-like quadrupolar singularities in the…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
What characterises a solid is its way to respond to external stresses. Ordered solids, such crystals, display an elastic regime followed by a plastic one, both well understood microscopically in terms of lattice distortion and dislocations.…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
Electrode morphology critically determines the stability and efficiency of lithium metal anodes, yet no predictive framework has explained how measurable parameters control deposition. Here we introduce the first theoretical model of…
Linking electrode microstructure to electrochemical performance is essential for optimizing Li-ion batteries. However, this requires mechanistic 4D observations at ultimate spatio-temporal scales, which remains elusive. Here we demonstrate…
Core-shell electrode particle designs offer a route to improved lithium-ion battery performance. However, they are susceptible to mechanical damage such as fracture and debonding, which can significantly reduce their lifetime. Using a…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Batteries with silicon-graphite-based anodes, which offer higher energy density and improved charging performance, introduce pronounced voltage hysteresis, making state-of-charge (SoC) estimation particularly challenging. Existing…
Lithium-ion batteries (LIBs) of high energy density and light-weight design, have found wide applications in electronic devices and systems. Degradation mechanisms that caused by lithiation is a main challenging problem for LIBs with high…
Exploration of novel resistive switching materials attracts attention to replace conventional Si-based transistors and to achieve neuromorphic computing that can surpass the limit of the current Von-Neumann computing for the time of…
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can…
It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…
In Part I of this two part series, we presented a multi-neighbor dependent contact model for adhesive elastic-plastic particles built upon the method of dimensionality reduction that is valid for the elastic and fully-plastic contact…
Understanding how a flow turns into an amorphous solid is a fundamental challenge in statistical physics, during which no apparent structural ordering appears. In the athermal limit, the two states are connected by a well-defined jamming…
We report in situ measurements of stress evolution in a silicon thin-film electrode during electrochemical lithiation and delithiation by using the Multi-beam Optical Sensor (MOS) technique. Upon lithiation, due to substrate constraint, the…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…