相关论文: Computational Studies on O2-P2 Phase-Transition Dy…
Sc is the lightest transition metal that could help to achieve the goal of high theoretical capacity. Hence, we here explored the performance of ScS_{2} monolayer as a cathode material for alkali-ion batteries (Li, Na, K) and other…
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,…
As a significant ingredient regarding health status, data-driven state-of-health (SOH) estimation has become dominant for lithium-ion batteries (LiBs). To handle data discrepancy across batteries, current SOH estimation models engage in…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Honeycomb layered oxides are a novel class of nanostructured materials comprising alkali or alkaline earth metals intercalated into transition metal slabs. The intricate honeycomb architecture and layered framework endows this family of…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
Nonequilibrium phase transitions driven by light pulses represent a rapidly developing field in condensed matter physics. As one of the archetypal strongly correlated materials, vanadium dioxide (VO2) undergoes a structural phase transition…
Due to their potential for long coherence times, dopant ions have long been considered promising candidates for scalable solid state quantum computing. However, the demonstration of two qubit operation has proven to be problematic, largely…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Pseudocapacitors have been experimentally studied for many years in electric energy storage. However, first principles understanding of the pseudocapacitive behavior is still not satisfactory due to the complexity involved in modeling…
Understanding the role of metal and oxygen in the redox process of layered 3d transition metal oxides is crucial to build high density and stable next generation Li-ion batteries. We combine hard X-ray photoelectron spectroscopy and…
La$_2$NiO$_{4+\delta}$ has attracted increasing interest in recent years, both as oxygen electrode in solid oxide fuel cells and electrolysers due to its high electrochemical activity at intermediate to high temperatures, and as key…
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…
Sodium-ion batteries (SIBs) have received significant attention as promising alternative for energy storage applications owing to the large availability and low cost of sodium. In this paper we study the electrochemical behavior of…
Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium-metal-anodes for batteries with increased power densities. Nanoscale surface heterogeneities…
The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
Parameterisation of coupled degradation mechanisms in lithium-ion batteries is a major challenge. Interactions between the mechanisms depend on usage conditions: C-rate, rest state-of-charge (SoC), depth-of-discharge (DoD) and temperature.…