Persistent evolution and scaling down of integrating circuits have created a need to identify new thermoelectric materials that can be exploited to convert dissipated heat into electrical energy. We demonstrate that thermoelectric performance of silicene nanoribbons (SiNRs) can be enhanced by introducing nanopores We observe that with the incorporation of pores, thermal conductance of SiNRs is reduced which in turn leads to enhancement of thermoelectric performance (high ZT). Although the Seebeck coefficient degrades in the presence of pore, the conductivity exhibits an improved pattern, in effect contributing to better performance. In this paper, our aim is to tune the pore to its optimal dimension so as to enhance the overall thermoelectric efficiency and to study the effect of passivation at the pore edges on the thermoelectric parameters. It is further analyzed that with the pore passivation, the thermal conductance exhibits a width-dependent oscillating behavior. Ballistic transport regime and semi-empirical method using Huckel basis set are used to obtain the electrical properties, while the Tersoff potential is used for the phononic system.

Copper(II) oxide (CuO) nanoparticles (NPs) in two different morphologies, spiky and spherical, were synthesized on zeolite-Y by a modified impregnation method, and their CO2 adsorbing capabilities were investigated under standard conditions (1 atm and 298 K). The properties and CO2 adsorption performances of the hybrid systems were characterized by transmission electron microscopy, scanning electron microscopy, energy dispersive X-ray, X-ray diffraction, X-ray photoelectron spectroscopy, atomic absorption spectroscopy, and Brunauer–Emmett–Teller analyses. The microscopy analyses showed that spiky nanostructures have a length of approximately 450 nm, and the spherical ones are approximately 18 nm in diameter. Quantitative analyses demonstrated that CuO NPs in both morphologies on the zeolite surface led to an improvement in their CO2 adsorption capacities. This enhancement is mainly due to the higher CO2 chemisorption capability of CuO NP–zeolite systems compared to that of bare zeolite. The presence of spiky and spherical CuO NPs on the zeolite surface resulted in increases of 112% and 86% in the amount of chemisorbed CO2 on the zeolite-Y surfaces, respectively.

Age-hardening of homogenized and cold-rolled invar-based Sn alloys results in the development of continuously-formed (CP) and discontinuously-formed (DP) Ni3Sn2 precipitates. In situ investigation of the DP reaction front (RF) velocity (V) revealed a nonsteady-state behavior upon early aging stages followed by a constant V after prolonged aging. The reason for the initial nonsteady-state behavior was experimentally studied and attributed to the reduction of matrix Sn-supersaturation ahead of the DP RF as a result of the simultaneous CP coarsening (in homogenized specimen) or the CP increased volume fraction (in cold-rolled specimen). A similar trend of V variation in the homogenized specimen was obtained after the modification of the original Hornbogen model for the nonsteady-state DP growth kinetics. In general, variations of the transformed matrix fraction via the DP reaction suggest the faster kinetics of this reaction in cold-rolled specimen as compared to the homogenized one due to the existence of more nucleation sites induced by the cold deformation.

Materials for scintillator radiation detectors need to fulfill a diverse set of requirements such as radiation hardness and highly specific response to incoming radiation, rendering them a target of current materials design efforts. Even though they are amenable to cutting-edge theoretical spectroscopy techniques, surprisingly many fundamental properties of scintillator materials are still unknown or not well explored. In this work, we use first-principles approaches to thoroughly study the optical properties of four scintillator materials: NaI, LaBr3, BaI2, and SrI2. By solving the Bethe–Salpeter equation for the optical polarization function we study the influence of excitonic effects on dielectric and electron-energy loss functions. This work sheds light into fundamental optical properties of these four scintillator materials and lays the ground-work for future work that is geared toward accurate modeling and computational materials design of advanced radiation detectors with unprecedented energy resolution.

In this work, examination of joint properties of ferritic and dual-phase stainless steel dissimilar welds was carried out by using E2209 duplex and E309LMo austenitic electrodes. The results of E2209 weld showed dual-phase microstructure of ferrite and austenite in the form of grain boundary austenite, Widmanstatten and intragranular austenite, whereas E309LMo weld showed acicular ferrite in the cores of subgrain of austenite. Electron backscatter diffraction was used to study the evolution of the microstructure and micro-texture. The significant variations in the feature of weldments illustrated the presence of a very strong texture. Ferritoscope measurement revealed higher ferrite content in the E2209 weld. Tensile strength, hardness, and absorbed energy of weld metal were dominated by E2209 weld. The modified Strauss test indicated intergranular corrosion attack in the AISI 430 ferritic side heat affected zone. Higher pitting resistance showed by E2209 weld than E309LMo weld. While higher galvanic corrosion observed in the E309LMo weld and AISI 430 ferritic base metal couple.

Atomistic simulations are carried out to analyze the influence of oxygen environment on nickel and copper surface roughness and notch initiation. The early stages of oxidation of nickel and copper surfaces are first simulated and compared with experimental observations. Various oxygen superstructures observed on metal surfaces are reproduced as well as the nucleation of small NiO embryos. Nickel and copper surface oxidation mechanisms are different and different “oxide” nano layers are formed. None of these superficial nano layers has a major influence on the mechanical behavior of surface slips as they do not change the surface roughness fatigue evolution and micro-notch production. These atomistic results agree with experimental studies which report similar development of persistent slip band surface relief in inert and in air environment. A general model for the estimation of surface slip irreversibility is also provided and the models of environment-assisted surface relief evolution and microcrack initiation are revisited.

Bimetallic catalyst Ni–Fe/SiO2 microspheres were obtained by reducing bimetallic (Ni,Fe2+)3Si2O5(OH)4 microspheres with controllable morphology structure in situ under the hydrogen atmosphere at 650 °C, which are synthesized via one-step self-template method under hydrothermal conditions. The TEM images indicate the formation process of the different morphology and the synthesis conditions of bimetallic Ni–Fe silicate were obtained. Bimetallic catalyst Ni–Fe/SiO2 (reduced) hollow microspheres had the smaller surface area and the bigger pore diameter than that of (Ni,Fe2+)3Si2O5(OH)4 (unreduced) hollow microspheres because the reduction reaction under high temperature may make part pores in nanosheets collapsing and metal particles aggregating easily for the strong magnetism. For synergistic effect of nickel ion and iron ion, the reaction conditions of the chosen catalyst with higher activity were decreased from 140 °C–24 h + 180 °C −12 h for iron silicate hydroxide to 140 °C–12 h. Ni–Fe/SiO2 core-shell microspheres exhibited excellent catalytic activity with a conversion of nitrobenzene reaching 94% within 2 h, which is 82% higher than Fe/SiO2.

We introduce the idea that the electronic band structure of a charge density wave system may mimic that of graphene. In that case, a class of materials quite different from graphene might be opened up to exploit graphene’s remarkable properties. For such materials, their dynamical rather than static properties are crucial. The charge density wave system requires a wave geometry simply related to graphene and self-consistency among the electrons which requires the net Coulomb and phonon-mediated parts of the electron–electron interactions to be attractive. Our model leads to an analytical expression for the total energy in terms of the effective electron mass µ, the electron density ρ0, and the strength ${\tilde v_K}$ of the net electron–electron interaction. We examine the limitations set upon ${\tilde v_K}$ by self-consistency, stability, and the approximation in the electronic state calculation and find them to be mutually compatible.

U60 ([UO2(O2)(OH)]60 60− in water) is a uranyl peroxide nanocluster with a fullerene topology and O h symmetry. U60 clusters can exist in crystalline solids or in liquids; however, little is known of their behavior at high pressures. We compressed the U60-bearing material: Li68K12(OH)20[UO2(O2)(OH)]60(H2O)310 ( $Fm\bar 3$ ; a = 37.884 Å) in a diamond anvil cell to determine its response to increasing pressure. Three length scales and corresponding structural features contribute to the compression response: uranyl peroxide bonds (<0.5 nm), isolated single nanoclusters (2.5 nm), and the long-range periodicity of nanoclusters within the solid (>3.7 nm). Li68K12(OH)20[UO2(O2)(OH)]60(H2O)310 transformed to a tetragonal structure below 2 GPa and irreversibly amorphized between 9.6 and 13 GPa. The bulk modulus of the tetragonal U60-bearing material was 25 ± 2 GPa. The pressure-induced amorphous phase contained intact U60 clusters, which were preserved beyond the loss of long-range periodicity. The persistence of U60 clusters at high pressure may have been enhanced by the interaction between U60 nanoclusters and the alcohol pressure medium. Once formed, U60 nanoclusters persist regardless of their associated long-range ordering—in crystals, amorphous solids, or solutions.

In this study, three types of graphene films—hydrothermal reduced graphene oxide (GO) film, thermal reduced GO film, and GO film—on silicon substrate by using 3-aminopropyl triethoxysilane (APTES) as the interface adhesive layer were prepared for investigation. The chemical compositions of the samples were characterized by x-ray photoelectron spectroscopy (XPS). Surface morphologies, adhesive forces, and nano friction forces in air and aqueous solutions with different pH values were investigated by atomic force microscopy (AFM). Results showed that capillary force dominated the adhesive force in air condition, and adhesive force was much smaller in aqueous solution than in air due to the disappearance of the capillary force. Adhesive force and friction coefficient of the three samples slightly decreased with the increase of pH values. Hydrothermal reduced GO film exhibits the best lubricity both in air and in liquids among those three films.

The in situ synthesis of nickel-based composite coating reinforced with WC particle on mild steel has been investigated. Results show a planar crystal at the interface and some relatively coarse columnar dendrites on the side of the coating near the substrate. The synthesized WC particles homogenously distribute in the coating without cracks and pores. The maximum size, mean size, and volume fraction of the WC particle is 270 µm, 35 µm, and 71%, respectively. The microhardness value of the prepared coating can be up to a maximum of 755 HV2. The synthesized WC particles generally show a unique triangular prism shape, whose evolution rule and growth mechanism are investigated by Bravais–Friedel–Donnay–Harker theory. It is deduced that crystal structure and interface energy play important role in determining the shape of WC, which evolves from sphere to hexagonal prism and finally to triangular prism.

Recently, various two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides and so on, have attracted much attention in electron device research. The most important characteristic of graphene is its highest mobility of all semiconductor channels at room temperature. However, it is obvious that more than a good mobility characteristic is required to realize the field effect transistor (FET), and intense arguments from various points of view are necessary. In this paper, the issues with Si-metal oxide semiconductor FETs (Si-MOSFET) and the advantage of 2D materials are discussed. The present state of graphene FETs with respect to gate stack formation and band gap engineering is reported. Moreover, based on the density of states (DOS) of graphene extracted using the quantum capacitance (CQ) measurement, it is shown that the electric band structure of graphene in contact with gate insulators or metal electrode deviates from its intrinsic band structure.

Calcium-based renal calculi demonstrated significant heterogeneity in the structure, density, mineral composition, and material hardness not elucidated by routine clinical testing. Mineral density distributions within calcium oxalate stones revealed differential areas of low (590±80 mg/cc), medium (840±140 mg/cc), and high (1100±200 mg/cc) densities. Apatite stones also contained regions of low (700±200 mg/cc), medium (1100±200 mg/cc), and high (1400±140 mg/cc) densities within layers extending from single or multiple nucleation sites. Despite having lower average mineral density, calcium oxalate (CaOx) stones demonstrated higher material hardness compared to apatite stones, suggesting other chemical components might be involved in determining stone hardness properties. Carbon concentrated sites were identified between morphologic layers in CaOx stones and in stratified layers of apatite stones. Elemental analyses revealed numerous additional trace elements in both stone types. Despite the widespread assumption that stone mineral density is an indicator of susceptibility to lithotripsy, calcium stone mineral density estimates do not directly correlate with actual ex vivo stone hardness. Underlying stone heterogeneity in both structure and mineral density could explain why historical approaches have failed in accurately predicting response of stones to lithotripsy.

To investigate the solute transport and redistribution in the slab continuous casting processes of high sulfur steel, a three-dimensional model coupling turbulent flow, heat and solute transportation was developed. And then a thermodynamic model for MnS precipitation was established to study the MnS precipitation and distribution in strand on a macroscale and its effect on solute macrosegregation was also explored. The results showed that the temperature and solutes concentration were the main factors for the precipitation of MnS. The effect of temperature was significant when the solid fraction was greater than 0.8. Due to the precipitation of MnS, the segregation ratio of solutes Mn and S on the center line declined from 1.05–1.15 to 0.97–1.01 and from 1.2–1.45 to 1.00–1.08, respectively. And the solute concentration of Mn and S declined and distributed more uniformly in the strand, and the macrosegregation of Mn and S was also suppressed greatly.

In recent years, stimuli responsive polymer based gene delivery vehicle design for cancer treatment and treatment of other genetic disorders has received extensive attention. Early studies focusing on DNA delivery have been facilitated by functional polymers and this area has seen further growth spurred by recent gene silencing strategies developed for small RNA [i.e., small interfering RNA (siRNA) or micro RNA (miRNA)] delivery. DNA and small RNAs possess analogous properties; however, their explicit differences define the specific challenges associated with the delivery route and the design of functional materials to overcome distinct challenges. Apart from classical gene delivery, the recent advances in genome editing have revealed the necessity of new delivery devices for genome editing tools. A system involving CRISPR (clustered, regularly interspaced, short palindromic repeats) and an endonuclease CRISPR-associated protein 9 (Cas9) coupled with a short, single-guide RNA (sgRNA) has emerged as a promising tool for genome editing along with functional delivery systems. For all these nucleic acid based treatments, the internal or external physiochemical changes in the biological tissue/cells play a major role in the design of stimuli responsive delivery materials for both in vitro and in vivo applications. This review emphasizes the recent advances in the use of pH, temperature, and redox potential-responsive polymers overcoming hurdles for delivery of gene and gene editing tools for both in vitro and in vivo applications. Specifically the chapter focuses on recently proposed delivery strategies, types of delivery systems, and polymer synthesis/modification methods. The recent advances in CRISPR/Cas9-sgRNA technology and delivery are also described in a separate section. The review ends with current clinical trials, concluding remarks, and future perspectives.

The behavior of extruded Mg–Gd–Al–Zn magnesium alloys at elevated temperatures was studied to elucidate the effect of intermetallic compounds on thermal stability, grain coarsening mode, and grain growth kinetics. The presence of the fine and widely distributed intermetallic (Mg,Al)3Gd phase in the extruded microstructure of the Mg–4.8Gd–1.2Al–1Zn alloy was found to be quite effective in inhibiting grain growth. This was not the case for the Mg–3Gd–3Al–1Zn alloy, where the extruded microstructure showed that the grain boundaries are not effectively pinned by the main Al2Gd intermetallic phase. The grain coarsening situation was found to be more severe for the Mg–6Al–1Zn alloy because no second phases were present to pin the grain boundaries at elevated temperatures. The simultaneous presence of Al and Gd was found to be helpful in increasing the solidus temperature, and in this way, it further contributes to increasing thermal stability of the magnesium alloys. The abnormal grain growth occurred by penetrating into grain boundaries of smaller grains and by the formation of discrete islands inside large abnormal grains, which provided evidence for the occurrence of the solid-state wetting mechanism in this magnesium alloy.

Excited by the great success of metal halide perovskites in the optoelectronic and electro-optic fields and the interesting emerging physics (Rashba splitting, quantum anomalous hall effect) of layered metal halides, metal halides have recently been attracting significant attentions from both research and industrial communities. It is shown that most progresses have been made when these materials are obtained at reduced dimensions. Among several growth methods, vapor phase epitaxy has been demonstrated with a universal control on morphology, phase, and composition. We thus believe that a thorough understanding on the physical properties and on the growth of general metal halide compounds at reduced dimensions would be very beneficial in the study of recent perovskites and layered metal halide materials. This review covers the physical properties of most studied metal halides and summarizes the vapor phase epitaxial growth knowledge collected in the past century. We hope that this comprehensive review could be helpful in designing new physical properties and in planning growth parameters for emerging metal halide crystals.

The synthesis of aluminum nitride (AlN) powders from aluminum (Al) particles via a thermal nitridation process was carried out at high temperature (>900 °C) with a long reaction time (∼several hours). This study proposes a two-stage plasma-chemical synthesis process to efficiently minimize the agglomeration of Al particles, reduce the reaction time and temperature, and promote the formation of AlN powders. In the first stage, partially nitrided Al powders were produced at temperatures lower than 600 °C in atmospheric-pressure microwave N2 plasma. The particle size of the as-prepared powders was similar to that of the original Al powders. In the second stage, the reaction temperature was increased to 700–800 °C and the reaction time was less than 5 min in N2 plasma. Well-dispersed AlN powders with almost no agglomeration were produced. Moreover, the particle size was lower than that of the original Al.

Although the strong coupling of polarization to spontaneous strain in ferroelectrics would impart a flux-closure with severe disclination strains, recent studies have successfully stabilized such a domain via a nano-scaled multi-layer growth. Nonetheless, the detailed distributions of polarizations in three-dimensions (3D) and how the strains inside a flux closure affect the structures of domain walls are still less understood. Here we report a 3D polarization texture of a 4-fold flux closure domain identified in tensile strained ferroelectric PbTiO3/SrTiO3 multilayer films. Ferroelectric displacement analysis based on aberration-corrected scanning transmission electron microscopic imaging reveals highly inhomogeneous strains with strain gradient above 107/m. These giant disclination strains significantly broaden the 90° domain walls, while the flexoelectric coupling at 180° domain wall is less affected. The present observations are helpful for understanding the basics of topological dipole textures and indicate novel applications of ferroelectrics through engineering strains.

Pure Cu was made ultrafine-grained by equal channel angular pressing on route BC at ambient temperatures and deformed in situ in a scanning electron microscope at the elevated temperature of 373 K and at a constant total strain rate of 10−4 s−1. Deformation was repetitively stopped to take micrographs of the grain structure on the same area of observation, revealing limited activity of discontinuous dynamic recrystallization. During the stops of deformation, the flow stress was relaxing. The relaxation of stress as function of time was used to determine the rate of inelastic deformation as a function of stress, from which the activation volume ${V^ * }$ of the thermally activated flow was derived. It is found that the normalized values of ${V^ * }$ were lying in the same order generally found for coarse-grained pure materials. This seems to be in conflict with the literature. However, the conflict is resolved by noting that the literature results refer to quasistationary deformation with the concurrent dynamic recovery in contrast to the present results obtained at a virtually constant microstructure. The interpretation of the two kinds of activation volumes for thermally activated flow is discussed.