Related papers: Ionic Interdiffusion at Cathode-Solid-Electrolyte …
Interfaces are the key to next generation high energy batteries including solid state Li metal batteries. In solid state batteries, the buried nature of solid solid electrolyte electrode interfaces makes studying them difficult. Neutrons…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
The mass storage and removal in solid conductors always played vital role on the technological applications such as modern batteries, permeation membranes and neuronal computations, which were seriously lying on the ion diffusion and…
Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…
Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip…
The lithium metal-solid-state electrolyte interface plays a critical role in the performance of solid-state batteries. However, operando characterization of the buried interface morphology in solid-state cells is particularly difficult…
Superionic conductors, or solid-state ion-conductors surpassing 0.01 S/cm in conductivity, can enable more energy dense batteries, robust artificial ion pumps, and optimized fuel cells. However, tailoring superionic conductors require…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
The equilibrium silica liquid-liquid interface between the high-density liquid (HDL) phase and the low-density liquid (LDL) phase is examined using molecular-dynamics simulation. The structure, thermodynamics, and dynamics within the…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
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…
Solid-state electrolytes have the potential to stabilize lithium metal anodes, which hold the promise to increase the energy density of lithium-ion batteries. However, lithium metal dendrites that occur locally at the solid-solid interface…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
The study focuses on NMC811, a promising material for high-capacity batteries, and investigates the challenges associated with its use, specifically the formation of the Cathode Electrolyte Interphase (CEI) layer due to chemical reactions.…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…