Fullerene derivatives have been ubiquitous as an electron-accepting material in organic photovoltaic solar cells (OSCs). We consider whether and why traces of PCBM oxidation products should be seen as electronic defects impairing the performance of OSCs. Thin PCBM deposits were first illuminated under ambient air for a few minutes, thus revealing the extraordinary easiness of oxidizing PCBM. The charge transfer in polymer:PCBMox bulk heterojunctions was then studied. As a result of a few minutes of PCBM photooxidation, the electron transfer from the polymer to two types of PCBMox species was shown to occur at the expense of the transfer to pristine PCBM. Such modifications to the molecular structure of PCBM and to the charge transfer at the nanoscale were finally correlated with a dramatic loss in the device’s photovoltaic performance at the macroscale. This study clearly indicates the need to integrate photooxidation-resistant electron-accepting materials into OSCs to extend their lifetime.

Ceramic fiber–matrix composites (CFMCs) are exciting materials for engineering applications in extreme environments. By integrating ceramic fibers within a ceramic matrix, CFMCs allow an intrinsically brittle material to exhibit sufficient structural toughness for use in gas turbines and nuclear reactors. Chemical stability under high temperature and irradiation coupled with high specific strength make these materials unique and increasingly popular in extreme settings. This paper first offers a review of the importance and growing body of research on fiber–matrix interfaces as they relate to composite toughening mechanisms. Second, micropillar compression is explored experimentally as a high-fidelity method for extracting interface properties compared with traditional fiber push-out testing. Three significant interface properties that govern composite toughening were extracted. For a 50-nm-pyrolytic carbon interface, the following were observed: a fracture energy release rate of ∼2.5 J/m2, an internal friction coefficient of 0.25 ± 0.04, and a debond shear strength of 266 ± 24 MPa. This research supports micromechanical evaluations as a unique bridge between theoretical physics models for microcrack propagation and empirically driven finite element models for bulk CFMCs.

To secure the reliability of flexible electronics, the effect of multicomponent stress on the device properties during complex mechanical deformation needs to be thoroughly understood. The electrical resistances of metal interconnects are investigated by in situ monitoring at different twisting angles and with different pattern positions. As the twisting angle increased, the electrical resistance increased earlier. Furthermore, in the line pattern located far from the central axis, severe electrical degradation and fatigue damage formation were observed. Multicomponent stress evolution during twisting was analyzed by the finite-element simulation method. For easy practical application for estimating the representative twisting strain, an analytic solution of twisting deformation was formulated and compared with the simulation. Using the equivalent strain, the fatigue lifetime was fitted, and the exponents were obtained for lifetime expectation. This systematic study provides the guidelines for highly reliable flexible devices and the tools for determining the expected fatigue lifetime.

Welding was successfully used in the fabrication of low pressure steam turbine rotors for nuclear power plants. In this paper, the local brittle zone of the welded joint in NiCrMoV steel with heavy section was investigated by cross-zone fracture toughness test and the effect of martensite–austenite constituent in the simulated reheated zone of welds with different second peak temperature on toughness was analyzed. The results showed that the crack propagated in unstable manner in the reheated zone of welds where the martensite–austenite constituent promoted the initiation and propagation of the crack. The fine structure of martensite–austenite constituent contained retained austenite, martensite, and martensite–austenite mixture microstructure. The impact toughness deteriorated drastically in the incomplete phase transition zone for the simulated reheated zone of welds related to the formation of mixture microstructure in which large blocky martensite–austenite constituent at prior austenite grain boundaries and inside the grains were distributed in the shape of network.

Heteroatom-doped carbon materials have attracted immense interest as advanced supercapacitor electrode materials due to their unique properties. A carbon cloth-supported, nitrogen-doped carbon “spider web” network full of macropores and mesopores is developed via the pyrolysis of polyaniline nanofibers in ammonia atmosphere. The presence of mesopores and macropores can provide ion-buffering reservoirs to shorten the ion diffusion distance to the interior part of the carbon network. Carbonization in ammonia introduced N heteroatoms through gas phase chemical reactions between ammonia and the oxygen functionalities on the carbon surface. The enhanced ion-accessible surface area and improved charge transfer rate can be achieved. The N-doped carbon “spider web” exhibited a high specific capacitance of 266 F/g at a scan rate of 2 mV/s. Even when the scan rate was increased to 500 mV/s, 61% of its capacitance could still be retained, evidencing its excellent rate performance. The demonstrated strategy is anticipated to be generally effective for preparing heteroatom-doped carbon electrodes with other polymers.

The changes in hydrodesulfurization activity, selectivity, dispersion, sulfidation, and extent of promotion of Co(Ni)Mo catalysts were investigated when the alumina support surface is modified by grafting 4 wt% silica. Adding SiO2 eliminates the most reactive hydroxyl groups on the alumina surface (IR band at 3775 cm−1) decreasing the possibility of generating tetrahedral Mo species difficult to sulfide in favor of octahedral ones capable of contributing to the sulfided active phase. The catalysts were evaluated in the hydrodesulfurization of 4,6-dimethyldibenzothiophene. Incorporating SiO2 to alumina increases the hydrogenation rate constant and therefore the global hydrodesulfurization rate of 4,6-dimethyldibenzothiophene and enhances the promotion of Mo by Co (or Ni). The global sulfidation of Ni is not affected by the addition of silica but the sulfidation of cobalt is significantly improved. The extent of promotion of the NiMo/Al2O3 and NiMo/SiO2/Al2O3 catalysts was greater than the one achieved in their Co-promoted counterparts.

Mastery of strengthening strategies to achieve high-capacity anodes for lithium-ion batteries can shed light on understanding the nature of diffusion-induced stress and offer an approach to use submicro-sized materials with an ultrahigh capacity for large-scale batteries. Here, we report solute strengthening in a series of silicon (Si)–germanium (Ge) alloys. When the larger solute atom (Ge) is added to the solvent atoms (Si), a compressive stress is generated in the vicinity of Ge atoms. This local stress field interacts with resident dislocations and subsequently impedes their motion to increase the yield stress in the alloys. The addition of Ge into Si substantially improves the capacity retention, particularly in Si0.50Ge0.50, aligning with literature reports that the Si/Ge alloy showed a maximum yield stress in Si0.50Ge0.50. In situ X-ray diffraction studies on the Si0.50Ge0.50 electrode show that the phase change undergoes three subsequent steps during the lithiation process: removal of surface oxide layer, formation of cluster-size Lix(Si,Ge), and formation of crystalline Li15(Si,Ge)4. Furthermore, the lithiation process starts from higher index facets, i.e., (220) and (311), then through the low index facet (111), suggesting the orientation-dependence of the lithiation process in the Si0.50Ge0.50 electrode.

Developing highly efficient and low-cost electrocatalysts with robust stability for hydrogen evolution reaction (HER) is a significant but challenging work for energy conversion and storage in recent years. In the present work, in situ carbon-decorated Cu3P particles (Cu3P@C) were facially synthesized by a one-pot rapid reaction with the precursors of copper acetylacetonate [Cu(acac)2] and triphenylphosphine (PPh3) at 425 °C for 1 h via a vacuum encapsulation technique. Compared with pure Cu3P particles, the Cu3P@C hybrid catalyst exhibits an enhanced electrocatalytic water-splitting performance for hydrogen evolution with excellent stability. The investigation shows that the hybridization with carbon efficiently facilities the charge transport for the electrochemical reaction. Such results of our study make the present Cu3P@C-based hybrid a promising catalyst for practical applications toward energy conversion and pave way for designing and fast fabricating in situ carbon-decorated HER catalysts from the organometallic precursors.

Water-based polyurethane/alumina hollow microsphere (WPU-hAl2O3) composite films were prepared via a facile spin coating method. The pristine WPU, as the matrix of the composite films, was tailor-made by hAl2O3 with the diameter of 2–5 μm to improve the mechanical and physical properties of the films. The hardness, surface morphology, infrared emissivity, wettability, and light transmittance of the WPU-hAl2O3 films with different hAl2O3 contents were investigated. The results indicate that the Vickers hardness, coefficient of friction, infrared emissivity at the wavelength of 2–22 μm, and wetting angle of the WPU-hAl2O3 films (30 wt%) increased by 53.6%, 51.7%, 21.1%, and 19.0%, respectively, compared with the pristine WPU films. Meanwhile, with the rising of hAl2O3 content, the light transmittance decreased by 75.3% at the wavelength of 400–800 nm. This work not only designs a kind of lightweight multifunctional composite film but also provides an effective route for extending further applications of hAl2O3 in the field of composite films.

Significant reductions recently seen in the size of wide-bandgap power electronics have not been accompanied by a relative decrease in the size of the corresponding magnetic components. To achieve this, a new generation of materials with high magnetic saturation and permeability are needed. Here, we develop gram-scale syntheses of superparamagnetic Fe/FexOy core–shell nanoparticles and incorporate them as the magnetic component in a strongly magnetic nanocomposite. Nanocomposites are typically formed by the organization of nanoparticles within a polymeric matrix. However, this approach can lead to high organic fractions and phase separation; reducing the performance of the resulting material. Here, we form aminated nanoparticles that are then cross-linked using epoxy chemistry. The result is a magnetic nanoparticle component that is covalently linked and well separated. By using this ‘matrix-free’ approach, we can substantially increase the magnetic nanoparticle fraction, while still maintaining good separation, leading to a superparamagnetic nanocomposite with strong magnetic properties.

A numerical nanoindentation model was developed using the Material Point Method (MPM), which was chosen because it can handle both large deformations and dynamic contact under the indenter. Because of the importance of contact, prior MPM contact methods were enhanced to improve their accuracy for contact detection. Axisymmetric and full 3D simulations investigated the effects of hardening, strain-rate dependent yield properties, and local structure under the indenter. Convergence of load–displacement curves required small cells under the indenter. To reduce computation time, we used an effective nonregular grid, called a tartan grid and describe its implementation. Tartan grids reduced simulation times by an order of magnitude. A series of simulated load–displacement curves were analyzed as “virtual experiments” by standard Oliver–Pharr methods to extract effective modulus and hardness of the indented material. We found that standard analysis methods give results that are affected by hardening parameters and strain-rate dependence of plasticity. Because these parameters are not known during experiments, extracted properties will always have limited accuracy. We describe an approach for extracting more properties and more accurate properties by combining MPM simulations with inverse methods to fit simulation results to entire load–displacement curves.

Black nano-TiO2 samples with core–shell nanostructure were successfully prepared by sol–gel method combined with Mg reduction using butyl titanate as titanium source and calcining at 500°C in air atmosphere and at 400–600°C in nitrogen atmosphere. The prepared black TiO2 samples were characterized by X-ray diffraction, high resolution transmission electron microscopy, Raman spectra, photoluminescence emission spectra, N2 adsorption–desorption, and ultraviolet–visible spectroscopy. The results show that the black TiO2 exhibits a crystalline core–disordered shell structure composed of disordered surface and oxygen vacancies, and the thickness of the disordered layer is about 2–3 nm. The optical absorption properties of black nano-TiO2 samples have been remarkably enhanced in visible light region. Compared with the white TiO2, the reduced black TiO2 samples exhibit enhanced photocatalytic hydrogen production under the full solar wavelength range of light, and the sample prepared with the Mg and TiO2 ratio of 9:1 calcined at 500 °C has the maximum hydrogen production rate.

The composites were synthesized by the reaction of Bi(NO3)3·5H2O, KI, and MoS2 and were prepared with different molar ratios of Bi/Mo (1:5, 1:2, 1:1, and 4:1) by altering the amount of bismuth nitrate pentahydrate. The phase composition and chemical bonds of the composites were characterized via X-ray diffraction and FT-IR, and the morphologies of the samples were characterized via scanning electron microscopy. With the increase of lanthanum source, the lamellar structure of the sample surface became more and more obvious. The results showed that the phase composition of the composites with different ratios of Bi/Mo was different. When the Bi/Mo reached 4:1, the composite material was Bi2MoO6/BiOI. The heterojunction structure formed between Bi2MoO6 and BiOI effectively promotes the separation of photogenerated electrons and holes and improved the photocatalytic activity. Therefore, the effect of the composites on the degradation of RhB was better than pure BiOI under the irradiation of a 350-W xenon lamp.

Nanosize SiCp (n-SiCp) reinforced Mg–9Al matrix composites (Mg–9Al–xSiC, x = 2.5, 5, 7.5, 10 wt%) with nearly full densification are fabricated by the semisolid powder hot pressing technique assisted with ultrasonic. The effect of SiC nanoparticle contents on microstructures and mechanical properties of the composites is systematically investigated. Grain size and density of Mg–9Al–xSiC composites and morphology of bonding interfacial between the n-SiCp and matrix are found to be greatly dependent on the n-SiCp contents, resulting in the strength and ductility of the composites increase first and then decrease as the increase of n-SiCp contents. As the SiCp content increasing to 7.5 wt%, superior mechanical properties with the yield strength of 191 MPa, ultimate tensile strength of 248 MPa, and elongation to failure of 5.3% are achieved. The improved mechanical properties could be attributed to grain boundary strengthening, Orowan strengthening, and load transfer strengthening.

Admicellar polymerization, a novel technique for surface modification, was used in this work to enhance the compatibility between polymers with obviously different polarities, e.g., natural rubber (NR) and polylactic acid (PLA). The admicellar polymerization of methyl methacrylate over NR substrates (using potassium peroxodisulfate as an initiator) so-called poly(methyl methacrylate)–natural rubber (PMMA-ad-NR) was prepared and mixed with PLA at different contents (5, 10, and 15 wt%) in comparison to the simple PLA/NR blends. The monomer to initiator ratio was varied: 25:1, 50:1, and 100:1 corresponding to the admicelled PMMA molecular weight of 20,000, 30,000, and 40,000 g/mol, respectively. All PLA/PMMA-ad-NR blends showed good compatibility as evident by FE-SEM results revealing smooth boundary of PMMA-ad-NR domains in the PLA matrix. Moreover, the mechanical properties and thermal stability of PLA/PMMA-ad-NR blends were higher than those of PLA/NR blends, especially with increasing PMMA-ad-NR content up to 10 wt%. It was clear that the lowest molecular weight of the admicelled PMMA gave the highest toughness of PLA/PMMA-ad-NR blends.

The elastic polymer composite embedded with carbon nanotubes (CNTs) is an ideal candidate for stretchable and flexible sensor fabrication due to the perfect combination between the excellent properties of CNTs and the high stretchability of the elastomer. A cube model of nanotube/polymer composite is constructed to comprehensively and theoretically analyze its electrical behavior, which is dominantly governed by the CNT network. The aspect ratio and alignment of CNTs significantly influence both the percolation threshold range and the electrical conductivity; however, the electrical conductivity of CNTs has little impact on the percolation threshold. The piezoresistivity of the composite is not only governed by the property of CNTs but also by the mechanical property of the polymer matrix, including the Poisson’s ratio and alignment of CNTs. The specific reasons why the composite resistance rises when it is stretched are investigated. Finally, one optimizing suggestion is given for making the CNTs/polymer composite with high sensitivity.

A Cu–3%Ti (wt%) alloy was processed by multiaxial forging (MAF) at cryogenic temperature up to 3 cycles, imposing a total strain of 1.6. Microstructure and mechanical properties of the unprocessed and cryo-forged samples were analyzed. X-ray diffraction results showed deviation in peak broadening and peak intensity of the cryo-forged samples in comparison to that of unprocessed, which are due to texture modification caused by grain refinement during the MAF process. Microstructural analysis showed reduction in grain size from 80 µm in the as-received condition to 250 nm after 3 cycles. Electron backscatter diffraction results indicated the transformation of high angle grain boundaries to low angle grain boundaries in all 3 cycles when compared to the as-received condition. Reduction in ductility was observed after 1 cycle, but with an increase in the number of cycles, both strength and ductility increased. After 3 cycles, ultimate tensile strength and hardness reached 1126 MPa and 427 Hv as compared to 528 MPa and 224 Hv for the as-received condition. Fractography analysis showed decrement in dimple size after 1 cycle, in comparison to that of the as-received condition. However, it kept on increasing for higher number of cycles.

Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. Here, we compare the performance of speculative parallelism with a replica-based technique, similar to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.

Specifically designed microlattices are able to combine outstanding mechanical and physical properties and, thus, expand the actual limits of the material property space. However, post-yield softening induced by plastic buckling or crushing of individual ligaments limits performance under cyclic loading, which affects their energy absorption capabilities. Understanding deformation under repeated loading is key to further optimizing these high-strength materials. While until now mainly hollow metallic microlattices and multistable or tailored buckling structures have been analyzed, this study investigates deformation and failure of polymer and ceramic-polymer microlattices under cyclic loading to understand the (i) influence of the microarchitecture and (ii) influence of processing conditions on the energy absorption capability. Despite fracture of individual struts, the stretching-dominated microarchitectures possess a superior behavior especially for larger cycle numbers. In combination with a specific annealing treatment of the polymer material, high recoverability and energy dissipation can be achieved.

Graphene possesses exceptional mechanical, electrical, and thermal properties that stand out for numerous applications in materials and energy-related areas. The growing demand to produce high-quality large-scale graphene films inexpensively remains a challenge. The work presented in this paper emphasizes a straightforward method of producing high-quality graphene films using cellulose as the starting materials. We demonstrate the synthesis of defect-free graphene films (as thin as ∼10 layers) on substrates up to 7 cm2 in area. Graphitic films were characterized using Infrared Raman, energy-dispersive X-ray spectroscopy, X-ray diffraction (XRD), scanning electron microcopy SEM, and high-resolution transmission electron microscopy (HRTEM). Our XRD, Raman, and HRTEM studies indicated that the synthetic temperature was critical in the synthesis of high-quality graphene films using cellulose as the carbon source material. Systematic studies revealed that defect-free large area graphitic films were produced at a synthetic temperature of ∼900 °C. The Raman D band peak intensity decreased for the samples synthesized at higher temperature but was absent for the samples prepared at 900 °C. Both the HRTEM and selected area electron diffraction confirm the highly ordered arrangement of carbon atoms in the sample matrix. The measured distance between lattice fringes was 0.335 nm, which matches with the literature reported fringe distance for the high-quality graphene. The XRD spectrum of the thin graphitic samples synthesized at 900 °C displayed a sharp diffraction peak 2θ–26.5° characteristic of highly crystalline defect-free graphene. Functional photodetector and photovoltaic (PV) devices were fabricated using graphitic films. The graphitic films were used as one of the electrodes for the PV devices yielded a power conversion efficiency of ∼1%. Our synthetic method can be potentially used for producing high-quality free-standing graphene films inexpensively at large-scale.