相关论文: Anion charge-lattice volume dependent Li ion migra…
In the pursuit of advanced energy storage solutions, the crystal structure of ionic conductors plays a pivotal role in facilitating ion transport. The conventional structural design principle that compounds with the body-centered cubic…
One of the key materials in solid-state lithium batteries is fast ion conductors. However, the Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration…
This computational research study analyzes the increase of the specific charge capacity that comes with the reduction of the anisotropic volume expansion during lithium ion insertion within silicon nanowires. This research paper is a…
Basic understanding of the driving forces of ion conduction in solids is critical to the development of new solid-state ion conductors. Physical understanding of ion conduction is limited due to strong deviations from harmonic vibrational…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
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 monoclinic (m-LBO) and tetragonal (t-LBO) polymorphs of LiBO2 have significant potential for applications such as solid electrolytes and electrode coatings of lithium-ion batteries. While comparative experimental studies of electron and…
A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites…
Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li+ flux during cycling. Over time, the overhang and the anode…
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 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…
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semiconductor transformation, complicating theoretical and…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
Li ion diffusion is fundamentally a thermally activated ion hopping process. Recently, soft lattice, anharmonic phonon and paddlewheel mechanism have been proposed to potentially benefit the ion transport, while the understanding of…
The mean axial velocity of lithium irons across the entrance of carbon nanotube VLi is an important factor for the charge-discharge performances of rechargeable Lithium battery. The molecular dynamics simulation method is adopted to…
In order to control the dimensionality and the topology of the arrangement of magnetic Ru ions, NaCl-type lithium ruthenates have been investigated. Three types of lithium ruthenates, Li$_{3}$RuO$_{4}$, Li$_{2}$RuO$_{3}$, and…
V$_{2}$O$_{5}$ in its $\omega$ phase (Li$_{3}$V$_{2}$O$_{5}$) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast charging conditions due to its safer voltage (0.6 V vs…
We employ THz-range temperature-dependent Raman spectroscopy and first-principles lattice-dynamical calculations to show that the undoped sodium ion conductors Na$_3$PS$_4$ and isostructural Na$_3$PSe$_4$ both exhibit anharmonic lattice…
Making use of first-principles calculations, we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of P63/mmc ScH6 in the 100-160 GPa pressure range within the…