In order to develop an efficient and accurate quasi-continuum approach for contact problems of low-dimensional nanoscale carbon materials, a van der Waals contact-bond model is proposed in this study. This method can involve the important information of nano- and micro-structures, such as the bonded carbon atom interactions and the long-range van der Waals effect, which is usually homogenized and neglected in continuum methods. The degree of freedom of the atomic systems can be reduced dramatically; therefore, the model is beneficial for rapid simulations and large-scale computations of carbon nano-components. The so-called higher-order Cauchy–Born rule is used to establish the geometrically consistent constitutive model, and a meshless local Petrov–Galerkin-based computational framework is constructed for the mechanical responses of carbon nanoscale systems. The stiffness matrix is derived analytically, and the incremental governing equation is solved with the Newton–Raphson iteration method. Consequently, this method is much faster than order-N2 approaches such as molecular dynamic simulation.

Severe phase coarsening and separation in Sn–Bi alloys have brought increasing reliability concern in microelectronic packages. In this study, a phase field model is developed to simulate the microstructural evolution and evaluate the change in macroscopic physical properties of the flip chip Cu/Sn58Bi/Cu joint under the conditions of isothermal aging, as well as the coupled loads of elastic stress and electric current stressing. Results show that large-sized Bi-rich phase particles grow up at the expense of small-sized ones. Under the coupled loads, Bi atoms migrate along the electron flow direction, consequently Bi-rich phase segregates to form a Bi-rich phase layer at the anode. The current crowding ratio in the solder decreases rapidly first and then fluctuates slightly with time. Current density and von Mises stress exhibit inhomogeneous distribution, and both of them are higher in the Sn-rich phase than in the Bi-rich phase. Electric current transfers through the Sn-rich phase and detours the Bi-rich phase. As time proceeds, the resistance of the solder joint increases, and the average von Mises stress of the solder joint decreases. The Bi-rich phase coarsens much faster under the coupled loads than under the conditions of isothermal aging.

The grain boundary network of nanocrystalline Cu foils was modified by the application of cyclic loadings and elevated temperatures. Broadly, the changes to the boundary network were directly correlated with the applied temperature and accumulated strain, including a 300% increase in the twin length fraction. By independently varying each treatment variable, a matrix of grain boundary statistics was built to check the plausibility of hypothesized mechanisms against their expected temperature and stress/strain dependences. These comparisons allow the field of candidate mechanisms to be significantly narrowed. Most importantly, the effects of temperature and strain on twin length fraction were found to be strongly synergistic, with the combined effect being ∼150% that of the summed individual contributions. Looking beyond scalar metrics, an analysis of the grain boundary network showed that twin related domain formation favored larger sizes and repeated twin variant selection over the creation of many small domains with diverse variants.

Novel NiMoO4-integrated electrode materials were successfully prepared by solvothermal method using Na2MoO4·2H2O and NiSO4·6H2O as main raw materials, water, and ethanol as solvents. The morphology, phase, and structure of the as-prepared materials were characterized by SEM, XRD, Raman, and FT-IR. The electrochemical properties of the materials in supercapacitors were investigated by cyclic voltammetry, constant current charge–discharge, and electrochemical impedance spectroscopy techniques. The effects of volume ratio of water to ethanol (W/E) in solvent on the properties of the product were studied. The results show that the pure phase monoclinic crystal NiMoO4 product can be obtained when the W/E is 2:1. The diameter and length are 0.1–0.3 µm and approximately 3 µm, respectively. As an active material for supercapacitor, the NiMoO4 nanorods material delivered a discharge specific capacitance of 672, 498, and 396 F/g at a current density of 4, 7, and 10 A/g, respectively. The discharge specific capacitance slightly decreased from 815 to 588 F/g with a retention of 72% after 1000 cycles at a current density of 1 A/g. With these superior capacitance properties, the novel NiMoO4 integrated electrode materials could be considered as promising material for supercapacitors.

We report the first synthesis of highly homogenous Ce-doped YAG/ZnO core/shell nanoparticles (YAG:Ce/ZnO CSN) based on the hydrolysis/condensation of Zn(OAc)2 on the surface of YAG:Ce nanoparticles (NPs). Results show that YAG:Ce NPs of about 100 nm diameter are homogenously surrounded by a multilayer of highly crystallized ZnO nanocrystals (ZnO NCs) of 10–15 nm diameter with a core/shell structure. The as-prepared nanostructures have been used in the photocatalytic degradation of sulfathiazole (STZ), which is a molecule widely used as antibiotic, under UV-vis and visible light. The effect of YAG:Ce/ZnO weight ratio and YAG:Ce particle size on the photocatalytic efficiency of YAG:Ce/ZnO core/shell structures has been studied. The YAG:Ce/ZnO weight ratio of 1/1 was found to yield the optimal photocatalytic activity. Results also showed that YAG:Ce/ZnO CSN with 100 nm core size exhibited much higher photocatalytic activity compared to YAG:Ce/ZnO CSN with micro-sized YAG;Ce core. The recyclability of YAG:Ce/ZnO CSN photocatalyst was also demonstrated over at least 10 photocatalytic degradation cycles.

In the design of high-entropy alloys (HEAs) with desired properties, identifying the effects of elements plays an important role. HEAs with eutectic microstructure can be obtained by judiciously modifying the alloy compositions. In this study, the effect of Nb addition to FeCoNiCuNbx (x = 0.5, 5, 7.5, 11.6, 15) alloys was studied by varying the Nb concentration (at.%). FeCoNiCuNb0.5 HEA shows liquid phase separation to form Cu-rich and FeCoNiCu-rich phases. Detailed solidification paths are proposed for these alloys, which show eutectic, peritectic, and pseudo quasi-peritectic reactions. Increasing Nb content promotes the liquid phase separation tendency and causes the formation of Cu-rich spheres. The effect of Nb on the FeCoNiCu-rich phase was studied based on the nanoindentation and correlated with nanohardness. The compressive deformation properties of these alloys are studied at room temperature and high temperature and correlated with microstructure. Fractography results show the mode of fracture and are correlated with the microstructure obtained.

Theoretical models for the strength and ductility of high-order hierarchically nanotwinned metals are developed, and especially analytical expressions of mechanical parameters with various influencing factors are deduced. Furthermore, the size effect on mechanical properties is analyzed based on these mechanism-based plasticity models, wherein the effects of twin spacing and grain size on the strength and ductility are discussed systemically. Related analysis demonstrates that the twin spacing plays an important role. Through adjusting the twin spacing of the primary layer of twin lamellae and optimizing the combination of twin spacing of the high-order layers, expected mechanical properties with high strength and high ductility could be achieved. Besides, the grain size also has a significant effect, and the reduction in grain size still induces a positive effect on the strength, whereas a negative effect on the ductility. Finally, a material design approach for the optimization of comprehensive mechanical properties is suggested.

Graphene (G) has attracted great interest because of its excellent chemical and electrical properties. However, the aggregation of graphene restricts its application. Herein, linoleic acid sodium salt (LASS), a low-cost and environmentally friendly material, was used to improve the dispersion of graphene through covalent interaction. Then, the mixture (G@LASS) was integrated with acrylic resin matrix via hydrogen bond between the carboxyl and ester groups. The excellent interfacial compatibility between G@LASS and acrylic matrix, as well as good dispersibility of G@LASS, was demonstrated by Fourier-transform infrared spectroscopy, X-ray photoelectron spectroscopy, Raman, and scanning electron microscopy tests. Compared with acrylic matrix, the surface hydrophobicity of G@LASS@Acrylic increased considerably because of its compact structure. G@LASS@Acrylic composites meet the requirement of antistatic materials when the content of G was only about 0.5 wt%. The results showed that conductive pathways were established successfully through this method.

Chitosan has attracted significant attention in the past decade because of its potential applications in water engineering, the food and nutrition technology, the textile and paper industries, and drug delivery. Recently, a particularly interesting application of chitosan has been proposed in transparent flexible electronic devices, including memristors and transistors. In this work, the resistive switching (RS) effect of chitosan thin films in a capacitor-like structure with Ag and Al as alternative top electrodes was studied. Both the devices showed a bistable RS effect under an external electric field with a high endurance of 102. The electrical conduction and RS mechanisms of chitosan-based devices were investigated. The trap-controlled space charge–limited current was responsible for electrical transport at the low-resistance state of both devices, while direct tunneling and Schottky emission at the high-resistance state were related to Ag/chitosan/fluorine-doped tin oxide (FTO) and Al/chitosan/FTO, respectively. The RS mechanism of the Ag/chitosan/FTO device was attributed to the formation and dissociation of Ag filaments through the dielectric layer, whereas the change in the barrier height at the Al and chitosan interface under an external electric field could control the RS mechanism of the Al/chitosan/FTO device.

Durable antibacterial PAN/Ag NPs nanofiber membrane was prepared by electrospinning. In this study, Ag NPs were composed by applying polyvinyl pyrrolidone as a dispersant and sodium borohydride (NaBH4) as a reductant. The composite nanofiber films and silver nanoparticles were characterized and tested by transmission electron microscopy, scanning electron microscopy, energy dispersive spectroscopy, X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, and Brunauer Emmett Teller (BET) and thermogravimetric analysis test. The specific surface area of PAN/Ag NPs (1%) and PAN/Ag NPs (3%) nanofiber membrane were about 25.00 m2/g calculated by the BET equation. It can be seen that the pore sizes of PAN, PAN/Ag NPs (1%), and PAN/Ag NPs (3%) nanofiber membranes were mainly distributed between 30 and 40 nm. The maximum removal rate of PM10, PM2.5, and PM1.0 was about 94%, 89%, and 82%, respectively, indicating it has a good filtering effect. The results also demonstrated that this membrane has bacterial reduction of over 99.9% for E. coli and S. aureus, respectively. In addition, the thermal stability of the fiber membrane with Ag NPs has no clear difference when compared to pure PAN nanofiber membrane and also has better moisture conductivity, indicating it is a potential candidate applied in biopharmaceutical antiseptic protection products.

Magnesium (Mg) alloys have received considerable attention as favorable orthopedic implant materials. However, their uncontrolled degradation in the physiological environment has led to premature implant failure. Thus, to address this problem, the present study was focused on developing protective monolayer coatings of fluorine-doped hydroxyapatite (FHA) and a bilayer coating of FHA and poly(lactic acid) (FHA–PLA) on AZ31 Mg. The synthesis involved microwave irradiation which helped in rapid synthesis of FHA coatings and spin coating for developing the PLA layer. Results revealed the formation of dense and defect-free FHA–PLA hybrid coatings. Importantly, they helped in significant reduction of galvanic–corrosion reactions of AZ31 in a physiological medium. The corrosion current density of FHA/PLA–coated samples was about two orders of magnitude lower than uncoated samples. Their lower weight losses further confirmed the coatings’ corrosion resistance. Combined, the as-synthesized FHA–PLA coatings can provide favorable corrosion protection to AZ31 Mg.

Polyhedral YVO4: Ln3+ (Ln = Eu, Sm, Yb/Er, Yb/Tm) microcrystals were fabricated via a facile sol–gel auto-combustion method using NH4VO3 as vanadium source in the presence of glycine. The X-ray diffraction patterns were well matched with pure YVO4, and the doped lanthanide ions did not change the host structure. The YVO4 microcrystals annealed from 500 to 1000 °C for 3 h were polyhedral and ranged in particle size from 0.1 to 2 μm. The luminescence properties of YVO4: Ln3+ (Ln = Eu, Sm, Yb/Er, Yb/Tm) samples indicated that all of the YVO4: Ln3+ samples exhibited typical emission spectra of Ln3+ cations, suggesting that the Ln3+ cations were well doped in YVO4 and could be excited efficiently through matrix absorption. In addition, the corresponding mechanisms of emission and energy transfer in the YVO4: Ln3+ are proposed.

In this work, a novel shape-stabilized phase change material, composed of n-octadecane, expanded graphite (EG), and sodium chloride (NaCl), was prepared by a convenient method. In the composite, EG was used as the matrix material and NaCl served as the nucleating agent. Effects of the additional amount of NaCl on the thermal properties of the composite were investigated by DSC and TG. The melting and crystallization enthalpies of the composite are −160.23 J/g and 162.80 J/g, respectively; the supercooling degree of the composite decreased to 3.77 °C when compared to 7.58 °C of the pure n-octadecane. Furthermore, the thermal cycling performances became better, and the thermal decomposition temperature improved to 150 °C. The composite exhibited high latent heat, low supercooling degree, good thermal cycling performance, and enhanced thermal stability, making it a potential material for the thermal energy storage application in the field of thermal regulation.

Noble metals combined with some oxides have synergetic contributions to surface-enhanced Raman scattering (SERS). In this work, a new method of de-oxide was proposed to prepare nanoporous metal based composites. Nanoporous Ag decorated with CeO2 nanoparticles was successfully prepared by decomposing Ag/CeO2/ZnO precursors in a 10 wt% NaOH aqueous solution. During the process of de-oxide, ZnO in the precursors could be removed completely and the nanoporous Ag/CeO2 nanocomposites with rough ligament surfaces were formed. The results indicated that the contents of CeO2 had significant influences on the microstructure and SERS performance of the prepared Ag/CeO2 materials. Using R6G and L-phenylalanine as probe molecules, the nanoporous Ag/CeO2(0.5%) substrates demonstrated a high enhancement factor of 1.2 × 108. The improved SERS performances were mainly attributed to the strong coupling effects between Ag ligament and CeO2 nanoparticle. This work would like to be interesting for the design of nanoporous composites for the application in the fields of SERS technology.

We have investigated the adsorption and dissociation of water and its co-adsorption with CO on atomically defined cobalt oxide nanoislands on Pt(111). The CoO islands were prepared under ultrahigh vacuum (UHV) conditions by reactive deposition of Co metal in oxygen atmosphere. The island structure was characterized by scanning tunneling microscopy (STM), showing that the nanoislands consist of a CoO bilayer and are regularly shaped with island edges that are mainly terminated by Co2+ ions. D2O was dosed in UHV onto the CoO islands on Pt(111) after pre-saturation with CO. D2O dissociation was monitored in situ by isothermal and temperature programmed infrared reflection absorption spectroscopy (IRAS). Isotopic exchange experiments were performed with H2O, D2O, and D218O to elucidate the nature of the hydroxyl groups. Three principal types of OD species are identified: (i) isolated OD at the edges of the CoO islands (Co-OeD), (ii) OD groups within larger hydroxylated areas on the CoO islands (Co-OcD), and (iii) isolated OD groups on the CoO terraces (Co-OtD). At 400 K, water adsorbs dissociatively on the CoO islands and forms isolated hydroxyl species (Co-OeD) at the island edges only. At room temperature (300 K), the coverage of hydroxyl groups increases rapidly, in line with the water-assisted hydroxylation reaction suggested previously. Adsorption experiments with D218O suggest that two equivalent groups are formed from one water molecule after dissociation at island edges, leading to the formation of larger hydroxylated areas on the CoO islands (Co-OcD) and, in addition, isolated OD species on the CoO terraces (Co-OtD). While the initial step of D2O dissociation is facile, the formation of larger hydroxylated areas is a slow and irreversible process. At 200 K, the formation of hydroxylated areas is accompanied by the co-adsorption of molecular water. The hydroxyl groups on the CoO islands are shown to interact with the CO preadsorbed on the CoO/Pt(111) model system. In particular, we observe a new CO species, stabilized by OD groups on the CoO islands, which adsorbs much stronger than CO on the OD-free CoO surface.

Nonuniform dispersion and weak interfacial bonding between carbon nanotubes (CNTs) and Cu matrix are two critical issues for achieving high strength and good ductility of CNT/Cu composites. Here, acid-treated CNTs precoated with Ni coatings were used to enhance the dispersion uniformity of CNTs and interfacial bonding between CNTs and Cu matrix in the CNT/Cu composites fabricated through spark plasma sintering and subsequently cold rolling. Scanning electron microscopy analysis revealed the homogeneous dispersion of Ni-coated CNTs (Ni-CNTs) in the composite compared with uncoated CNTs. Transmission electron microscope observation indicated that Cu2O nanoparticles were in situ formed at the interface in Ni-CNT/Cu composite, where CNTs were uncovered by Ni coatings. After rolling, the distribution of Ni-CNTs transformed into ribbons aligning along the rolling direction. The ultimate tensile strength (UTS) of 261 MPa was achieved in rolled 1 vol% Ni-CNT/Cu composite, which was 24.3% higher than that before rolling. The UTS of 2 vol% Ni-CNT/Cu composite obviously decreased, which could be attributed to the agglomeration of Ni-CNTs in the Cu matrix due to the increased volume content.

Using general-purpose photovoltaic device model, we have simulated the operation and functionality of a working Sn perovskite/Cu2O hole transport layer (HTL)/Cu back-contact device versus a standard Pb perovskite/Spiro HTL/Ag back-contact device. The results are extremely promising in that they showcase comparable cell efficiencies, with the Sn perovskite/Cu2O HTL/Cu back-contact device showing a highest 22.9% efficiency [Jsc of 353.4 A/m2, Voc of 0.84 V, fill factor (FF) of 0.77] at 427 nm active layer thickness compared with 24.6% of the standard Pb perovskite/Spiro HTL/Ag back-contact device (Jsc of 356.8 A/m2, Voc of 0.82 V, FF of 0.84) at the same active layer thickness. Jsc, Voc, and FF kinetics reveal that the Sn perovskite/Cu2O HTL/Cu back-contact device can perform better by reducing the recombination centers both within each layer matrix and in the interfacial contacts.

Fabrication of simulated buccal mucosa could minimize sacrificing the animals (rabbits and pigs) to extract buccal mucosa for in vitro testing of buccal formulations. Novel artificial buccal mucosa was fabricated using eggshell membrane, extracted from poultry egg, and bovine submaxillary mucin. Chitosan oligosaccharide (COS)–based blended films were fabricated using solvent casting technique. Patches of equal dimensions were cut precisely from whole film. COS-based blended patches were analyzed for their physicochemical and mechanical properties. These patches, proposed to be used for buccal drug delivery, were tested for their mucoadhesion timing using the artificial mucosal membrane. The COS–PVA–blended patch displayed better mucoadhesion than chitosan oligosaccharide–alginate–blended film with the fabricated simulated buccal mucosa. Novel buccal mucosa mimetic–surface such as the one reported in this research article could prove to be a very useful tool in minimizing the use of excised animal buccal mucosa for mucoadhesion testing of buccal drug delivery formulations. Novel COS-blended films were fabricated as a proposed mucoadhesive buccal drug delivery vehicle.

Ceramics are strong but brittle. According to the classical theories, ceramics are brittle mainly because dislocations are suppressed by cracks. Here, the authors report the combined elastic and plastic deformation measurements of nanoceramics, in which dislocation-mediated stiff and ductile behaviors were detected at room temperature. In the synchrotron-based deformation experiments, a marked slope change is observed in the stress–strain relationship of MgAl2O4 nanoceramics at high pressures, indicating that a deformation mechanism shift occurs in the compression and that the nanoceramics sample is elastically stiffer than its bulk counterpart. The bulk-sized MgAl2O4 shows no texturing at pressures up to 37 GPa, which is compatible with the brittle behaviors of ceramics. Surprisingly, substantial texturing is seen in nanoceramic MgAl2O4 at pressures above 4 GPa. The observed stiffening and texturing indicate that dislocation-mediated mechanisms, usually suppressed in bulk-sized ceramics at low temperature, become operative in nanoceramics. This makes nanoceramics stiff and ductile.

A principal mode of corrosion in combustion or fuel cell environments is the formation of volatile hydroxides and oxyhydroxides from metal or oxide surfaces at high temperatures. It is important to determine the degree of volatility and accurate thermodynamic properties for these hydroxides. Significant gaseous metal hydroxides/oxyhydroxides are discussed, along with available experimental and theoretical methods of characterizing species and determining their thermodynamic properties.