Related papers: Insights into the LiMn2O4 Cathode Stability in Aqu…
Using a novel electrochemical phase-field model, we question the common belief that LixFePO4 nanoparticles separate into Li-rich and Li-poor phases during battery discharge. For small currents, spinodal decomposition or nucleation leads to…
This study reports on advancements in operando characterization of volume changes in lithium-ion battery (LIB) electrode materials during electrochemical cycling. Volume changes are crucial for LIB operation because they are related to the…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
Lithium-ion batteries (LIBs) have found wide applications in a variety of fields such as electrified transportation, stationary storage and portable electronics devices. A battery management system (BMS) is critical to ensure the…
Despite being the major cause of battery safety issues and detrimental performance, a comprehensive growth mechanism for metallic lithium deposited at electrode surfaces in lithium metal batteries remains elusive. While lithium surface…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…
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…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
The morphologies of crystalline lithium peroxide (Li2O2) discharge products in Li-O2 batteries have been shown to exhibit a dependency on subtle variations within the battery cell-operating environment including exposure to ambient air,…
Aberration-corrected environmental transmission electron microscopy (ETEM) enables atomic-resolution imaging of dynamic catalytic processes. Correlating atomic-scale structural changes with reaction products detected by mass spectrometry…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However,…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. Numerous concerns on the potential safety hazards of the Li metal have been brought up before its massive application in commercialized…
Understanding how practical lithium storage capacity varies with charge-discharge rate is crucial for designing durable anode free lithium batteries. We examine the lithiation behavior of single element metal electrodes-Al (alloying), Mg…
Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxygen. Using ab initio molecular dynamics simulations, we…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
We report that an electro-osmotic instability of concentration enrichment in curved geometries for an aqueous electrolyte, as opposed to the well-known one, is initiated exclusively at the enriched interface (anode), rather than at the…
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…
The improvement of Li-ion battery performance requires development of models that capture the essential physics and chemistry in Li-ion battery electrode materials. In this paper a novel electrochemical phase-field model is presented that…
The grain boundary segregation of the Co-free pristine spinel LiNi0.5Mn1.5O4 cathode material has been studied by transmission electron microscopy and atom probe tomography. The segregation of Mn and the depletion of Ni at grain boundaries…