Related papers: Lithiation of Tin Oxide: A Computational Study
The molecular structure of the wetting layer of ice on Pt(111) is resolved using scanning tunneling microscopy (STM). Two structures observed previously by diffraction techniques are imaged for coverages at or close to completion of the…
Layered-oxide $\mathrm{LiNi_xMn_yCo_{1-x-y}O_2}$ (NMC) positive electrodes with high Nickel content, deliver high voltages and energy densities. However, a high nickel content, e.g., $x$ = 0.8 (NMC 811), can lead to high surface reactivity,…
Substitutions of the zirconium and tin ions along with the indium-niobium and iron-niobium complexes for titanium in the barium modified NBT solid solutions impact the formation of phases in the process of the solid state synthesis and the…
Li$_x$CoO$_2$ based batteries have serious capacity degradation and safety issues when cycling at high-delithiation states but full and consistent mechanisms are still poorly understood. Herein, a global neural network potential (GNNP) is…
The degradation mechanism in a sodium cell of a layered Na0.48Al0.03Co0.18Ni0.18Mn0.47O2 (NCAM) cathode with P3/P2 structure is investigated by revealing the changes in microstructure and composition upon cycling. The work aims to…
We present a graph-based model for multiple scattering of light in integrated lithium niobate on insulator (LNOI) networks, which describes an open network of single-mode integrated waveguides with tunable scattering at the network nodes.…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
Heteroepitaxial growth of transition-metal oxide films on the open (111) surface of SrTiO3 results in significant restructuring due to the polar mismatch. Monitoring the structural and composition on an atomic scale of LaNiO3/SrTiO3 (111)…
Nucleation and growth of Ti$_3$Al \textalpha{}$_2$ ordered domains in \textalpha{}-Ti--Al--X alloys were characterised using a combination of transmission electron microscopy, atom probe tomography and small angle X-ray scattering. Model…
The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons:…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
An assessment of the Sn unary system is presented. First, the literature on phase equilibria, the thermodynamic properties, the volume and related properties, and shock compression of tin is thoroughly reviewed. Second, the Sn system is…
Transparent conducting or semiconducting oxides are important materials for (transparent) optoelectronics and power electronics applications. While most of these oxides can be doped n-type only with room-temperature electron mobilities on…
This work demonstrates the viability of scandium oxide deposition on silicon by means of high pressure sputtering. Deposition pressure and radio frequency power are varied for optimization of the properties of the thin films and the ScOx-Si…
We employ accurate density functional theory calculations to examine the electronic structure of three Ni/SrO$_2$ nanostructures containing single-layer, bilayer and four-layer Ni nanosheets. The single Ni layer interacts strongly with the…
We study a family of models for an $N_1 \times N_2$ matrix worth of Ising spins $S_{aB}$. In the large $N_i$ limit we show that the spins soften, so that the partition function is described by a bosonic matrix integral with a single…
A 3D mechanical stable scaffold is shown to accommodate the volume change of a high specific capacity nickel-tin nanocomposite Li-ion battery anode. When the nickel-tin anode is formed on an electrochemically inactive conductive scaffold…
Enabling lithium (Li)-ion batteries with higher energy densities, longer cycle life, and lower costs will underpin the widespread electrification of the transportation and large-scale energy storage industries. Nickel (Ni)-rich layered…
A convenient method has been developed to thin electron beam fabricated Silicon nanopillars under controlled surface manipulation by transforming the surface of the pillars to an oxide shell layer followed by the growth of sacrificial…
During the first charge-discharge cycle, silicon-based batteries show an important capacity loss because of the formation of the solid electrolyte interphase (SEI) and morphological changes due to expansion-contraction sequence upon…