相关论文: Lithiation of Tin Oxide: A Computational Study
Lithium-rich complex transition-metal oxides Li$_2$MoO$_3$, Li$_2$RuO$_3$, Li$_3$RuO$_4$, Li$_3$NbO$_4$, Li$_5$FeO$_4$, Li$_5$MnO$_4$ and their derivatives are of interest for high-capacity battery electrodes. Here, we report a…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
We examine the evolution of Li in the Galactic disk,basing our model on the compilation of Li v.Fe observations in stars of iron abundance ranging between halo values,which give a baseline for the disk Li abundance,and 0.2 dex above…
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…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
We study using first-principles total-energy calculations, diffusion-reaction processes involved in the thermal nitridation of SiO2. We consider NO, NH, N2 and atomic N in different charge states as the nitriding species in alpha-quartz.…
Understanding how protective oxide scales evolve over time is necessary for improving the long term resistance of superalloys. This work investigates the time-dependent oxidation behavior of an ingot-processable Co/Ni-based superalloy…
LiNiO2 is a promising cathode material for Li-ion battery but its atomic and electronic structure is under debate. Indeed, two sets of Ni-O distances are identified from local structural probes that are related with either Jahn-Teller…
Analysis of lithiation and delithiation kinetics in pulse-laser-deposited crystalline thin-film silicon (Si) electrodes is presented. Data from open-circuit relaxation experiments are used in conjunction with a model based on Tafel kinetics…
The nucleation and growth of pure titanium nanoparticles in a low-pressure sputter plasma has been believed to be essentially impossible. The addition of impurities, such as oxygen or water, facilitates this and allows the growth of…
We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…
We study a model for corrosion and passivation of a metallic surface after small damage of its protective layer. The crossover from an initial regime of slow corrosion rate (pit nucleation) to a regime of rapid corrosion (propagation of the…
Based on fully relativistic first-principles calculations, we studied the topological properties of layered XIn$_2$P$_2$ (X = Ca, Sr). Band inversion can be induced by strain without SOC, forming one nodal ring in the k$_z$ = 0 plane, which…
The electronic structure of interfaces between LaAlO$_3$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find that the nature of the interface metallic states is…
We use real-time spectroscopic polarimetric observations of growth and a chemical model derived therefrom, to develop a method of growing dense, two-dimensional zinc oxide epitaxially on sapphire by metalorganic chemical vapor deposition.…
The surface structure of the SrTiO$_3$(110) polar surface is studied by scanning tunneling microscopy and X-ray photoelectron spectroscopy. Monophased reconstructions in (5$\times$1), (4$\times$1), (2$\times$8), and (6$\times$8) are…
A potential superionic material LiY(SO$_4$)$_2$ has been excavated from the published literatures because its synthesis method and experiment data implied it exists the superionic state. We use \textit{ab initio} calculation to analyzing…
Bacterial infections are a common problem in daily life that can affect human health. Researchers are looking for valuable materials that can help prevent such infections and environmental pollutants. Thin films are a well-known application…