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We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a…
An improved linear model is developed for elasto-plastic and adhesive contact. New correlations are proposed and validated to estimate the key input parameters of the model, including contact stiffness, yield point, maximum pull-off force…
Lithium iron phosphate (LiFePO$_4$) is the prototypical two-phase battery material, whose complex patterns of lithium ion intercalation provide a testing ground for theories of electrochemical thermodynamics. Using a depth-averaged (a-b…
The large volume change of the silicon (Si) during lithiation and delithiation process has long been a problem impeding its application as one of the most promising anode materials for LIBs. In this paper, we proposed a conceptually new…
Silicon presents itself as a high-capacity anode material for lithium-ion batteries with a promising future. The high ability for lithiation comes along with massive volume changes and a problematic voltage hysteresis, causing reduced…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Dendrite free electrodeposition of lithium metal is necessary for the adoption of high energy density rechargeable lithium metal batteries. Here, we demonstrate a new mechanism of using a liquid crystalline electrolyte to suppress dendrite…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
Mechanical degradation in electrode materials during successive electrochemical cycling is critical for battery lifetime and aging properties. A common strategy to mitigate electrode mechanical degradation is to suppress the volume…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
Silicon is a promising anode material for next-generation lithium-ion batteries. However, the volume change and the voltage hysteresis during lithiation and delithiation are two substantial drawbacks to their lifetime and performance. We…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
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…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…
In recent years there has been a major interest in developing all solid state batteries, for the sake of safety (issues due to toxic and flammable organic liquid electrolytes are well known) as well as of high energy density…