Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and characterization.

Discovery of structure-property relationships in thin film alloys of complex metal oxides enabled by high-throughput materials synthesis and characterization facilities is demonstrated here with a case-study. Thin films of binary transition metal oxides (Ti-Zn) are prepared by pulsed laser deposition with continuously varying Ti:Zn ratio, creating combinatorial samples for exploration of the properties of this material family. The atomic structure and electronic properties are probed by spatially resolved techniques including x-ray absorption near edge structures (XANES) and x-ray fluorescence (XRF) at the Ti and Zn K-edge, x-ray diffraction, and spectroscopic ellipsometry.

A Holistic Approach for Elucidating Local Structure, Dynamics, and Speciation in Molten Salts with High Structural Disorder.

To examine ion solvation, exchange, and speciation for minority components in molten salts (MS) typically found as corrosion products, we propose a multimodal approach combining extended X-ray absorption fine structure (EXAFS) spectroscopy, optical spectroscopy, molecular dynamics (AIMD) simulations, and rate theory of ion exchange. Going beyond conventional EXAFS analysis, our method can accurately quantify populations of different coordination states of ions with highly disordered coordination environments via linear combination fitting of the EXAFS spectra of these coordination states computed from AIMD to the experimental EXAFS spectrum. In a case study of dilute Ni(II) dissolved in the ZnCl+KCl melts, our method reveals heterogeneous distributions of coordination states of Ni(II) that are sensitive to variations in temperature and melt composition.

Metallic line defect in wide-bandgap transparent perovskite BaSnO.

A line defect with metallic characteristics has been found in optically transparent BaSnO perovskite thin films. The distinct atomic structure of the defect core, composed of Sn and O atoms, was visualized by atomic-resolution scanning transmission electron microscopy (STEM). When doped with La, dopants that replace Ba atoms preferentially segregate to specific crystallographic sites adjacent to the line defect.

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective.

Molten salts are of great interest as alternative solvents, electrolytes, and heat transfer fluids in many emerging technologies. The macroscopic properties of molten salts are ultimately controlled by their structure and ion dynamics at the microscopic level and it is therefore vital to develop an understanding of these at the atomistic scale. Herein, we present high-energy X-ray scattering experiments combined with classical and ab initio molecular dynamics simulations to elucidate structural and dynamical correlations across the family of alkali-chlorides.

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy.

Simulations of excited state properties, such as spectral functions, are often computationally expensive and therefore not suitable for high-throughput modeling. As a proof of principle, we demonstrate that graph-based neural networks can be used to predict the x-ray absorption near-edge structure spectra of molecules to quantitative accuracy. Specifically, the predicted spectra reproduce nearly all prominent peaks, with 90% of the predicted peak locations within 1 eV of the ground truth.

Kinetic pathways of ionic transport in fast-charging lithium titanate.

Fast-charging batteries typically use electrodes capable of accommodating lithium continuously by means of solid-solution transformation because they have few kinetic barriers apart from ionic diffusion. One exception is lithium titanate (LiTiO), an anode exhibiting extraordinary rate capability apparently inconsistent with its two-phase reaction and slow Li diffusion in both phases. Through real-time tracking of Li migration using operando electron energy-loss spectroscopy, we reveal that facile transport in Li TiO is enabled by kinetic pathways comprising distorted Li polyhedra in metastable intermediates along two-phase boundaries.

Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl.

Understanding the factors that control solubility and speciation of metal ions in molten salts is key for their successful use in molten salt reactors and electrorefining. Here, we employ X-ray and optical absorption spectroscopies and molecular dynamics simulations to investigate the coordination environment of Ni(II) in molten ZnCl, where it is poorly soluble, and contrast it with highly soluble Co(II) over a wide temperature range. In solid NiCl, the Ni ion is octahedrally coordinated, whereas the ZnCl host matrix favors tetrahedral coordination.

Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl-KCl Mixtures.

The development of technologies for nuclear reactors based on molten salts has seen a big resurgence. The success of thermodynamic models for these hinges in part on our ability to predict at the atomistic level the behavior of pure salts and their mixtures under a range of conditions. In this letter, we present high-energy X-ray scattering experiments and molecular dynamics simulations that describe the molten structure of mixtures of MgCl and KCl.

Pelvic dimensions do not impact on complications and operative difficulty in radical cystoprostatectomy and orthotopic neobladder.

Backround: To evaluate the factors including pelvic dimensions, which might influence operative difficulty and complications after open radical cystoprostatectomy and orthotopic neobladder reconstruction in men.

Methods: A total of 198 RC patients operated in our institution with preoperative magnetic resonance (MRI) were analyzed were included in the study. Pelvic dimensions, including interspinous distance (ISD), bony femoral - (BFW) and soft tissue width (SW), apical prostate depth (AD), upper conjugate (UC), lower conjugate (LC) were measured by preoperative MRI.

Ultrathin Amorphous Titania on Nanowires: Optimization of Conformal Growth and Elucidation of Atomic-Scale Motifs.

Due to its chemical stability, titania (TiO) thin films increasingly have significant impact when applied as passivation layers. However, optimization of growth conditions, key to achieving essential film quality and effectiveness, is challenging in the few-nanometers thickness regime. Furthermore, the atomic-scale structure of the nominally amorphous titania coating layers, particularly when applied to nanostructured supports, is difficult to probe.

Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate.

Doped metal oxide materials are commonly used for applications in energy storage and conversion, such as batteries and solid oxide fuel cells. The knowledge of the electronic properties of dopants and their local environment is essential for understanding the effects of doping on the electrochemical properties. Using a combination of X-ray absorption near-edge structure spectroscopy (XANES) experiment and theoretical modeling we demonstrate that in the dilute (1 at.

Nonresonant valence-to-core x-ray emission spectroscopy of niobium.

The valence-to-core (V2C) portion of x-ray emission spectroscopy (XES) measures the electron states close to the Fermi level. These states are involved in bonding, thus providing a measure of the chemistry of the material. In this article, we show the V2C XES spectra for several niobium compounds.

Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints.

Zero-strain electrodes, such as spinel lithium titanate (LiTiO), are appealing for application in batteries due to their negligible volume change and extraordinary stability upon repeated charge/discharge cycles. On the other hand, this same property makes it challenging to probe their structural changes during the electrochemical reaction. Herein, we report in situ studies of lithiation-driven structural transformations in LiTiO via a combination of X-ray absorption spectroscopy and ab initio calculations.

A New Line Defect in NdTiO Perovskite.

Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well-known point and planar defects, but so far no line defect has been identified other than dislocations. Using analytical scanning transmission electron microscopy (STEM) and ab initio calculations, we have detected and characterized the atomic and electronic structures of a novel line defect in NdTiO perovskite.

Bandgap Restructuring of the Layered Semiconductor Gallium Telluride in Air.

A giant bandgap reduction in layered GaTe is demonstrated. Chemisorption of oxygen to the Te-terminated surfaces produces significant restructuring of the conduction band resulting in a bandgap below 0.8 eV, compared to 1.

Influence of narrowband UVB irradiation of serum on autologous serum skin test results.

Background: Autologous serum skin test (ASST) is an in vivo test to demonstrate circulating endogenous proinflammatory or wheal-inducing factors in urticaria patients. While ASST was negative in a patient with solar urticaria and in a patient with localized heat urticaria, test results turned to positive when performed with visible light-irradiated and heated serums, respectively. These data suggest that some factors and/or antibodies in serum may be activated or inhibited with different factors.

Frictional figures of merit for single layered nanostructures.

We determine the frictional figures of merit for a pair of layered honeycomb nanostructures, such as graphane, fluorographene, MoS2 and WO2 moving over each other, by carrying out ab initio calculations of interlayer interaction under constant loading force. Using the Prandtl-Tomlinson model we derive the critical stiffness required to avoid stick-slip behavior. We show that these layered structures have low critical stiffness even under high loading forces due to their charged surfaces repelling each other.

Importance of the number of retreived lymph nodes during cystectomy.

Purpose: To evaluate the effect of the number of dissected lymph nodes (LNs) during radical cystectomy on survival outcomes.

Materials And Methods: Medical files of 211 patients who underwent cystectomy between 1996 and 2009 were retrospectively evaluated. Seventy-four patients were included in the study and divided into two groups regarding the median number of retrieved LNs (median number = 13); 36 patients in the 1st and 38 in the 2nd group.

Bilateral renal choriocarcinoma in a postmenopausal woman.

Choriocarcinoma is the most malignant tumor of gestational trophoblastic neoplasia. It grows rapidly and metastasizes to the lung, liver, and less frequently, the brain. Metastases to the kidney are rare in the literature, and bilateral involvement is even more scarce.

Superficial dorsal vein rupture imitating penile fracture.

Dorsal vein rupture of the penis is a rare condition, and few cases have been reported in the literature. Herein we report a 41-year-old man who presented with mildly painful and acute swollen penis, which initially imitated a penile fracture but was surgically explored and shown to be a superficial dorsal vein rupture.

Giant desmoid tumor in a case of ileal neobladder.

Aggressive fibromatosis or desmoid tumor, is a histologically benign entity with unknown etiology that may present a serious clinical course. Due to its high tendency to recur and local aggressive behavior and as there is no established effective medical treatment, complete surgical excision remains the sole management. To our knowledge, we describe the first case of giant desmoid tumor which arised from ileal neobladder mesenterium in a bladder cancer patient with orthotopic substitution.

Two- and one-dimensional honeycomb structures of silicon and germanium.

First-principles calculations of structure optimization, phonon modes, and finite temperature molecular dynamics predict that silicon and germanium can have stable, two-dimensional, low-buckled, honeycomb structures. Similar to graphene, these puckered structures are ambipolar and their charge carriers can behave like a massless Dirac fermion due to their pi and pi(*) bands which are crossed linearly at the Fermi level. In addition to these fundamental properties, bare and hydrogen passivated nanoribbons of Si and Ge show remarkable electronic and magnetic properties, which are size and orientation dependent.