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Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…
Compton scattering is one of the promising probe to quantitate of the Li under in-operando condition, since high-energy X-rays which have high penetration power into the materials are used as incident beam and Compton scattered energy…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Optimal elemental configuration search in crystal is a crucial task to discovering industrially important materials such as lithium-ion battery cathodes. In this paper we present application of quantum approximate optimization algorithm,…
Measurements of dc magnetization ($M$) and electrical resistivity ($\rho$) have been carried out as a function of temperature ($T$) for layered oxide Li$_{\rm x}$CoO$_2$ (0.51$\leq$$x$$\leq$1.0) using single crystal specimens. After slow…
Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…
Adding porosity to battery electrodes is believed to be universally useful for adding space to accommodate volumetric expansion, electrolyte access to all active materials, helping to mitigate poor C-rate performance for thicker electrodes…
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode materials are still based on those identified in the 1990s.…
We present a structural and magnetic study on two batches of polycrystalline LiNi$_{0.8}$Mn$_{0.1}$Co$_{0.1}$O$_2$ (commonly known as Li NMC 811), a Ni-rich Li ion battery cathode material, using elemental analysis, X-ray and neutron…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
Microstructure often dictates materials performance, yet it is rarely treated as an explicit design variable because microstructure is hard to quantify, predict, and optimize. Here, we introduce an image centric, closed-loop framework that…
Heterogeneities in lithium ion batteries can be significant factors in electrode under utilisation and degradation while charging. Bilayer electrodes have been proposed as a convenient and scalable way to homogenise the electrode response.…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
Wadsley--Roth crystallographic shear phases form a family of compounds that have attracted attention due to their excellent performance as lithium-ion battery electrodes. The complex crystallographic structure of these materials poses a…
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of…
Owing to their multiple applications, lithium ferrites are relevant materials for several emerging technologies. For instance, LiFeO2 has been spotted as an alternative cathode material in Li-ion batteries, while LiFe5O8 is the lowest…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…