Co–Cr–B amorphous catalysts have been synthesized by the chemical reduction method. Catalyst powders were characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and Brunner-Emmet-Teller measurements (BET). Catalytic performance of the catalyst was measured by the hydrolysis rate of the sodium borohydride solution. Results showed that the particle size of the catalyst was reduced with the addition of a small amount of Cr. The specific surface area increased significantly, and the performance of the catalyst was improved. However, excess addition of Cr caused excess oxides and Cr3+, covering the surface active sites of the catalyst, which degraded the performance of the catalyst. When the ratio of Cr/Co is 0.005, the catalyst performance was optimal and showed nearly 2 times higher H2 generation rate than that of pure Co–B catalyst. In addition, the effect of catalyst content, NaBH4 concentration, reaction temperature, and NaOH concentration on the hydrogen generation of NaBH4 solution was also studied.

To study the interface characteristics between substrates and homoepitaxially grown single crystalline diamond layers, the high-pressure/high-temperature Ib diamond seeds with homoepitaxial diamond layers were annealed by low-pressure/high-temperature treatment in a hydrogen environment. The stress evolution and related impurity transformation near the interface were characterized by Raman spectroscopy, photoluminescence, and micro-infrared spectroscopy before and after annealing. It is found that the stress is the smallest in a 100 μm wide zone near the interface, accompanying with the similar change in substitutional nitrogen (Ns) concentration. After annealing at 1050 °C, 1250 °C, and 1450 °C, the local compressive stress is released gradually with temperature change. It is decreased by 1.03 GPa in maximum after annealing at 1450 °C. The concentration of nitrogen–vacancy (NV) complexes in the chemical vapor deposition (CVD) layer is dramatically reduced at 1450 °C. The value of ${{I_{{\rm{NV}}^ \hbox- } } \mathord{\left/ {\vphantom {{I_{{\rm{NV}}^ - } } {I_{{\rm{diamond}}} }}} \right. \kern-\nulldelimiterspace} {I_{{\rm{diamond}}} }}$ decreases much more than ${{I_{{\rm{NV}}^0 } } \mathord{\left/ {\vphantom {{I_{{\rm{NV}}^0 } } {I_{{\rm{diamond}}} }}} \right. \kern-\nulldelimiterspace} {I_{{\rm{diamond}}} }}$ in the CVD layer, which is due to the lower stability of NV− compared with NV0 at high temperature.

LiMnxCoyNi1−x−yO2 (LMCNO) has been broadly investigated and commercialized primarily as lithium ion battery (LIB) cathodes, owing to its high operating voltage, large energy density, and superior electronic conductivity. However, poor cycling stability induced by the rapid structure degradation limits their further development. Coating is regarded as a very effective strategy to address the problem of structure degradation. Regrettably, the coating layers obtained by traditional methods are usually thick, which is not appropriate for delivering of integrated performance. As an emerging coating technology, atomic layer deposition (ALD) demonstrates immeasurable advantages in deposition of ultrathin coating materials because of its atomic-level precision, and has been widely applied in construction of the coating layers on LMCNO substrate materials. Herein, we firstly outline the development and mechanism of ALD technology, and then systematically summarize intrinsic reasons for the enhanced electrochemical performance. Finally, we propose new insights toward designing and preparing the coating structure of LMCNO cathodes by controllable ALD for the next-generation LIBs.

Al-based composites with micrometer and submicro-TiB2 reinforcements (1 wt%) have been produced by selective laser melting (SLM) from mixed powder under different processing conditions. The results show that the densification level of SLM-processed composite with submicro-TiB2 particles (>99.0%) was 0.3–2.4% larger than that of micrometer TiB2-reinforced composite under the same processing conditions. The distribution of Si precipitates in the matrix experienced a transform from continuous cellular to directional line-like morphology with reinforcement size decreasing from micron to submicron. The reinforcement size added in the matrix also exhibited a critical influence on preferred orientation and grain size of matrix. The SLM-processed composites exhibited improved tensile strength and ductility with a decrease of reinforcement size. High tensile strength of ∼400 MPa and elongation of ∼3.6% were obtained for the fine TiB2-reinforced samples, increasing by 6 and 13% compared with that of micro-TiB2–added samples, respectively.

A systematic analysis was carried out to study the effect of shock waves on copper sulfate crystal in such a way that its optical properties and surface morphological properties were examined for different number of shock pulses (0, 1, 3, 5, and 7) with the constant Mach number 1.7. The test crystal of copper sulfate was grown by slow evaporation technique. The surface morphological and optical properties were scrutinized by optical microscope and ultraviolet–visible spectrometer, respectively. On exposing to shock waves, the optical transmission of the test crystal started increasing from the range of 35–45% with the increase of shock pulses and thereafter started decreasing to 25% for higher number of applied shocks. The optical band transition modes and optical band gap energies were calculated for pre- and post-shock wave loaded conditions. The experimentally obtained data prove that the optical constants such as absorption coefficient, extinction coefficient, skin depth, optical density, and optical conductivity are strongly altered, so also the optical transmission due to the impact of shock waves. Hence, shock wave induced high transmission test crystal can be used as an appropriate candidate for ultraviolet light filter applications.

An atomistic kinetic Monte Carlo coupled with the embedded-atom method is used to simulate film growth and morphology evolution of a Cu–Zn–Sn precursor of Cu2ZnSnS4 solar cells by single-step electrodeposition. The deposition and diffusion events of three different metallic atoms are described by the simulation. Moreover, the multibody Cu–Zn–Sn potential is used to calculate diffusion barrier energy. The effects of process factors, including temperature and electrode potential, on the cross-section morphology and surface roughness are explored, while keeping the elemental composition ratios constant. The lowest roughness with the smoothest morphology is obtained at the optimal parameters. The distribution and transformation behaviors of cluster sizes are investigated to describe the alloy film growth process. Furthermore, the comparison between deposition events and diffusion events reveals that deposition events depend primarily on individual deposition rates of different metallic atoms, but diffusion events are mainly dependent on the interaction of metallic atoms. The film morphology evolution is visualized by three-dimensional configuration with increasing numbers of atoms, which suggests a competing mechanism between nucleation and growth of the thin film alloy.

The development of GaN-on-diamond devices offers bright prospects for the creation of high-power density electronics. This article presents a process of fabricating GaN-on-diamond structure by depositing diamond films on dual sides, including heat dissipation diamond film and sacrificial carrier diamond film. Prior to heat dissipation diamond film layer preparation, aluminum nitride (AlN) is chosen as a dielectric layer and pretreated by nanodiamond (ND) particles, to enhance the nucleation density. Zeta potential measurements and X-ray photoelectron spectroscopy are used to analyze the AlN surface after each treatment. The results show that oxygen-terminated ND particles tend to adhere to an AlN surface because the oxygen-terminated NDs have –COOH and –OH groups, and hold a negative potential. On the contrary, fluorine-terminated AlN prefers to attract the hydrogen-terminated ND seeds, which resulted in higher diamond nucleation density. Based on this preliminary study, a dense high-quality GaN-on-diamond wafer is successfully produced by using AlN as the dielectric layer and a diamond film as the sacrificial carrier.

Nanoporous Au shows the antimicrobial activity without the release of ROS. The cell wall is hyperpolarized by npAu. Hence, the hyperpolarized cell wall may affect ATP synthase, leading to the bacterial death. In the present work, the effects of the hyperpolarized cell wall on the structure and functions of Asp61 in ATP synthase are investigated by molecular dynamics simulations and first-principles calculations. The simulations suggest that the Asp61 is more negatively hyperpolarized, which is due to the strengthened O–H bond in Asp61, in interacting with the hyperpolarized cell wall, which results in the disturbance of proton transport in ATP synthase.

The paradigm of molecular discovery in the chemical and pharmaceutical industry has followed a repetitive succession of screening and synthesis, involving the analysis of individual molecules that were both natural and produced. This ability to generate and screen libraries of compounds has found an echo in solid-state physics with the demand to explore and produce new materials for testing. In response to this demand, a golden age of materials discovery is being developed, with progress on important areas of both basic science and device applications. The confluence of theoretical and simulation methods, together with the availability of computation resources, has established the “materials genome” approach that is used by a growing number of research groups around the world with the goal of innovating on materials through systematic discovery. In this Prospective, an overview of this group of methodologies in tackling the ever-increasing complexity of computational materials science simulations is provided. Computational simulation is highlighted as a major component of rational design and synthesis of new materials with targeted properties, describing progress on databases and large data treatment. Tools for new materials discovery, including progress on the deployment of new data repositories, the implementation of high-throughput simulation approaches, and the development of artificial intelligence algorithms, are discussed.

The authors report effects of placing a very thin metallic interlayer, such as W and Ni, in between the Cu film and the Si substrate on cyclic thermal stress-induced interfacial sliding and hillock growth in Cu. Cu–Si samples with no interlayer were the most prone to both interfacial sliding and hillock growth, whereas samples with the Ni interlayer were the most resistant against these deleterious phenomena. While the rate of interfacial sliding decreased with each consecutive thermal cycle, hillocks continued to grow undeterred. The obtained experimental results are discussed, considering the compressive stress field generated in the Cu film.

The unique properties of graphene have led to the use of this allotrope of carbon in a wide range of applications, including semiconductors, energy devices, diffusion barriers, heat spreaders, and protective overcoats. The synthesis of graphene by process methods that either directly or indirectly rely on physical vapor deposition, thermal annealing, laser irradiation, and ion/electron beam irradiation has drawn significant attention in recent years, mainly because they can provide high purity, low temperature, high throughput, and controllable growth of graphene on various substrates. This article provides a comprehensive assessment of these methods by grouping them into two main categories, i.e., indirect methods in which a carbon layer is first deposited on a substrate and then converted to graphene by some type of energetic post-treatment process and direct methods in which graphene is directly synthesized on a substrate surface by a process that uses a solid carbon source. The underlying growth mechanisms of these processes and the challenging issues that need to be overcome before further advances in graphene synthesis can occur are interpreted in the context of published results.

In many materials development projects, scientists and research heads make decisions to guide the project direction. For example, scientists may decide which processing steps to use, what elements to include in their material selection, or from what suppliers to source their materials. Research heads may decide whether to invest development effort in reducing the environmental impact or production cost of a material. When making these decisions, it would be helpful to know how those decisions affect the achievable performance of the materials under consideration. Often, these decisions are complicated by trade-offs in performance between competing properties. This paper presents an approach for visualizing and evaluating design spaces, where a design space is defined as the set of possible materials under consideration given specified constraints. This design space visualization approach is applied to two case studies with environmental impact motivations: one in biodegradability for solvents, and the other in sustainable materials sourcing for Li-ion batteries. The results demonstrate how this visualization approach can enable data-driven, quantitative decisions for project direction.

We show interlayer stacking shifts occur in transition metal dichalcogenides (TMD) bilayers due to the strain introduced during sample heating, and attributed to rippling of one layer relative to the other. The atomic structure of the interlayer stacking is studied using annular dark field scanning transmission electron microscopy with an in situ heating holder. Before heating, bilayers show uniform interlayer stacking of AA′ and AB. When heated, contrast change is seen and associated with interlayer stacking changes at the atomic scale due to ripples. When cooled down to room temperature, these contrast features disappear, confirming it is a reversible process that is not related to defects or vacancies. Because the bottom layer is attached to the in situ heating chip made from Si3N4 and the top layer is in contact with the underlying TMD layer with weak van der Waals interaction, the two layers experience different forces during thermal expansion.

Structural evolution induced and driven by a dual system and simultaneous passivation of phosphorene are reported. Different nano-objects of phosphorene or black phosphorus (BP) are obtained using a new method of exfoliation, in which solvent and an ionic polymer are combined to weaken the van der Waals forces and to scissor the nanosheets. Nanoribbons, nanorods, and nanoneedles are obtained under mechanical force and ambient conditions. Ionic polymer chains assist in curling the monolayer or few-layer nanosheet. Nafion is chosen to exfoliate the bulk BP and induce a morphological transition in BP nanosheets. The exfoliation of BP nanosheets results into thin and specific structures such as nanosheets/rods/needles. The nanosheets of phosphorene are covered and passivated simultaneously by the polymeric sheath that protects the nanosheets from degradation or oxidation and can be integrated with a device directly without any further coating.

A detailed electron backscatter diffraction (EBSD) characterization was utilized to investigate abnormal grain growth behavior of nanocrystalline (NC) Au films constrained by a flexible substrate under cyclic loading. Abnormally grown grains (AGGs) in front of about 15 fatigue cracks were picked out to investigate the grain reorientation behavior during abnormal grain growth in the fatigue crack tip in the cyclically deformed thin films. It shows that the AGGs exhibited 〈001〉 orientation along the loading direction, whereas grains grown far away from fatigue cracks had no significant texture change. The cyclic cumulative shear strain was found to play a key role in grain reorientation. A lattice rotation model was proposed to elucidate the grain reorientation mechanism during abnormal grain growth. Such grain reorientation behavior of NC metals was found to provide an intrinsic resistance of the NC metals to fatigue damage.

In this contribution, we use heavy ion irradiation and photoluminescence (PL) spectroscopy to demonstrate that defects can be used to tailor the optical properties of two-dimensional molybdenum disulfide (MoS2). Sonicated MoS2 flakes were deposited onto Si/SiO2 substrate and subjected to 3 MeV Au2+ ion irradiation at room temperature to fluences ranging from 1 × 1012 to 1 × 1016 cm−2. We demonstrate that irradiation-induced defects can control optical excitations in the inner core shell of MoS2 by binding A1s- and B1s-excitons, and correlate the exciton peaks to the specific defects introduced with irradiation. The systematic increase of ion fluence produced different defect densities in MoS2, which were estimated using B/A exciton ratios and progressively increased with ion fluence. We show that up to the fluences of 1 × 1014 cm−2, the MoS2 lattice remains crystalline and defect densities can be controlled, whereas at higher fluences (≥1 × 1015 cm−2), the large number of introduced defects distorts the excitonic structure of the material. In addition to controlling excitons, defects were used to split bound and free trions, and we demonstrate that at higher fluences (1 × 1015 cm−2), both free and bound trions can be observed in the same PL spectrum. Most importantly, the lifetimes of these states exceed trion and exciton lifetimes in pristine MoS2, and PL spectra of irradiated MoS2 remains unchanged weeks after irradiation experiments. Thus, this work demonstrated the feasibility of engineering novel optical behaviors in low-dimensional materials using heavy ion irradiation. The insights gained from this study will aid in understanding the many-body interactions in low-dimensional materials and may ultimately be used to develop novel materials for optoelectronic applications.