Related papers: DFTB modelling of lithium intercalated graphite wi…
Lithium-ion batteries are powering the ongoing transportation electrification revolution. Lithium-ion batteries possess higher energy density and favourable electrochemical properties which make it a preferable energy source for electric…
In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis…
This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties. We determine the electronic structure for all first row TM…
The reliability and safety of lithium-ion batteries can be affected by overheating issues. Phase change materials like paraffin due to their large heat capacities are among the best solutions for the thermal management of batteries. In this…
The design of solid state batteries with lithium anodes is attracting attention for the prospect of high capacity and improved safety over liquid electrolyte systems. The nature of transport with lithium as the current carrier has as a…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…
Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
All solid state Li-ion batteries employing metallic lithium as an anode offer higher energy densities while also being safer than conventional liquid electrolyte based Li-ion batteries. However, the growth of tiny filaments of lithium…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
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…
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…
As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…
We carefully investigated the storage of lithium in titania films on various substrates as a function of thickness. The experiments enable us to precisely separate contributions from bulk and boundary storage. The battery capacity…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
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…
Ionic liquid gating has been used to modify properties of layered transition metal dichalcogenides (TMDCs), including two-dimensional (2D) crystals of TMDCs used extensively recently in the device work, which has led to observations of…
Many positive electrode materials in lithium ion batteries include transition metals which are difficult to describe by electronic structure methods like density functional theory (DFT) due to the presence of multiple oxidation states. A…
Twisted bilayer graphene (TBG) provides an example of a system in which the interplay of interlayer interactions and superlattice structure impacts electron transport in a variety of non-trivial ways and gives rise to a plethora of…
Early degradation prediction of lithium-ion batteries is crucial for ensuring safety and preventing unexpected failure in manufacturing and diagnostic processes. Long-term capacity trajectory predictions can fail due to cumulative errors…