相关论文: First-principles prediction of potentials and spac…
In resent years ANN is widely reported for modeling in different areas of science including electro chemistry. This includes modeling of different technological batteries such as lead acid battery, Nickel cadmium batteries etc. Lithium ion…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
All-solid-state Li-ion batteries promise safer electrochemical energy storage with larger volumetric and gravimetric energy densities. A major concern is the limited electrochemical stability of solid electrolytes and related detrimental…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
The solvation environments of Li$^+$ in conventional non-aqueous battery electrolytes, such as LiPF$_6$ in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize the transport properties of…
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…
Health evaluation for lithium-ion batteries (LIBs) typically relies on constant charging/discharging protocols, often neglecting scenarios involving dynamic current profiles prevalent in electric vehicles. Conventional health indicators for…
Ultrahigh energy density batteries based on alpha-Li_xBN2 (1<x<3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN2 + 2 Li+ + 2 e- -> Li3BN2 electrochemical cell…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
Thin film solid state lithium-based batteries (TSSBs) are increasingly attractive for their intrinsic safety due to the use of a nonflammable solid electrolyte, cycling stability, and ability to be easily patterned in small form factors.…
KTaO_3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K_{1-x}, Li_x]TaO_3 (KLT) and K[Ta_{1-x}, Nb_x]O_3 (KTN) supercells. Our…
Battery degradation is a major challenge in electric vehicles (EV) and energy storage systems (ESS). However, most degradation investigations focus mainly on estimating the state of charge (SOC), which fails to accurately interpret the…
Lithium-ion batteries (LiBs) have transformed electrochemical energy storage technologies and made a substantial contribution to grid-scale energy storage and the e-mobility revolution. Notwithstanding their many benefits, safety issues…
Finding a quantum battery model that demonstrates a quantum advantage while remaining feasible for experimental production is a considerable challenge. Here, a superconducting quantum battery (SQB) model that exhibits such an advantage is…
The prediction of battery rate performance traditionally relies on computation-intensive numerical simulations. While simplified analytical models have been developed to accelerate the calculation, they usually assume battery performance to…
The Single-Particle Model (SPM) of Li ion cell \cite{Santhanagopalan06, Guo2011} is a computationally efficient and fairly accurate model for simulating Li ion cell cycling behavior at weak to moderate currents. The model depends on a large…
While the use of energy storage combined with grid-scale photovoltaic power plants continues to grow, given current lithium-ion battery prices, there remains uncertainty about the profitability of these solar-plus-storage projects. At the…
Non-destructive characterization of lithium-ion batteries provides critical insights for optimizing performance and lifespan while preserving structural integrity. Optimizing electrolyte design in commercial LIBs requires consideration of…
Cycle life is critically important in applications of rechargeable batteries, but lifetime prediction is mostly based on empirical trends, rather than mathematical models. In practical lithium-ion batteries, capacity fade occurs over…