Surface water can affect the properties of metal oxide nanoparticles. Investigations on several systems revealed that nanoparticles have different thermodynamic properties than their bulk counterparts due to adsorbed water on their surfaces. Some thermodynamically metastable phases of bulk metal oxides become stable when reduced to the nanoscale, partially due to interactions between high energy surfaces and surface water. Water adsorption microcalorimetry and high-temperature oxide melt solution calorimetry, low-temperature specific heat calorimetry, and inelastic neutron scattering are used to understand the interactions of surface water with metal oxide nanoparticles. Computational methods, such as molecular dynamics simulations and density functional theory calculations, have been used to study these interactions. Investigations on titania, cassiterite, and alumina illustrate the insights gained by these measurements. The energetics of water on metal oxide surfaces are different from those of either liquid water or hexagonal ice, and there is substantial variation in water interactions on different metal oxide surfaces.

We report on enhanced mechanical, tribological, and surface-wettability characteristics of polymeric films dispersed with inorganic fullerene (IF)-type tungsten disulfide (WS2) nanoparticles derived through a two-step hydrothermal route. Imaging through transmission electron microscopy suggests the occurrence of polyhedral cage-like structures with a visibly nonspherical hollow ranging 55–75 nm. The mechanical stability of IF-type WS2 dispersed in polyvinyl alcohol (PVA) gets improved with increasing nano-inclusions, and upto 6 wt% loading. As compared with nanosheets, the IF-WS2 in PVA at the critical loading offers nearly 28.6, 33.6, and 42% respective improvements as regards, breaking stress, elongation at break, and toughness. Moreover, Stribeck curves in the mixed lubricating regime have revealed a nearly ∼80% reduction of coefficient of friction (COF) due to inclusion of IF-type WS2 in PVA. In the hydrodynamic region, the COF is drastically lowered from a typical value of 0.55 to 0.15 at the maximal sliding velocity with nanoparticle loading and despite the fact that the tribo feature gives a rising trend for a particular curve. Furthermore, exhibiting a progressive increase in water contact angle, a clear transition from the hydrophilic (∼64°) to hydrophobic (∼107°) surface of the nanocomposite films has been witnessed after inclusion of nano IF-WS2. An increased hydrophobicity and lowered surface adhesion and COF values along with marginal drop in surface energy are ensured in the investigated specimens. Investigation of responsive tribological and wetting–dewetting transition would find scope not only in coating and textile industry but also in smart miniaturized components.

Three-dimensional graphene (3D-GN)/Cu/Fe3O4 composite support materials were synthesized by a modified chemical reduction method using graphene oxide precursor. A 3D-GN/Cu/Fe3O4 biosensor was prepared by coating the electrode with laccase. The electrochemical properties of the biosensor were investigated by cyclic voltammetry (CV) and differential pulse voltammetry using potassium ferricyanide, phosphate-buffered saline (PBS) solution, and bisphenol A (BPA) solution. The current response of 3D-GN/Cu/Fe3O4 biosensors presents a remarkable sensitivity based on CV. The linear range of BPA is 7.2–18 μM using differential pulse voltammetry in PBS solution (pH = 4.0). A linear fitting equation of the laccase biosensor was observed for the current response as a function of BPA concentration. The detection limit was decreased to 1.7 μM. The detection approach herein turns out to be highly sensitive, has a wide linear range, and exhibits excellent stability.

The effect of zirconium alloying on the crystal structures and mechanical properties of binary tungsten–zirconium alloys is investigated in this study using the first-principles method. Firstly, we investigate the cell volumes, lattice constants, and formation energies of binary W1−xZrx (x = 0, 0.0625, 0.125, 0.1875, 0.25, and 0.5) alloys. It is shown that binary tungsten–zirconium alloys maintain BCC structures. When the concentration of zirconium atoms is lower than 12.5%, the structures of binary tungsten–zirconium alloys can be thermodynamically stable. The elastic constants of binary tungsten–zirconium alloys are calculated based on the optimized atomic lattice. Then, the elastic modulus and other mechanical parameters are deduced according to the relevant formulas. It is shown that the mechanical strength of binary tungsten–zirconium alloy decreases with an increasing concentration of zirconium atoms, which is lower than the mechanical strength of pure tungsten metal. However, the mechanical strength of binary tungsten–zirconium alloys is higher than that of pure zirconium metal. In addition, zirconium alloying can be effective in improving the ductility of pure tungsten metal.

While rhenium has proven to be an ideal material in fast-cycling high-temperature applications such as rocket nozzles, its prohibitive cost limits its continued use and motivates a search for viable cost-effective substitutes. We show that a simple design principle that trades off average valence electron count and cost considerations proves helpful in identifying a promising pool of candidate substitute alloys: The Mo–Ru–Ta–W quaternary system. We demonstrate how this picture can be combined with a computational thermodynamic model of phase stability, based on high-throughput ab initio calculations, to further narrow down the search and deliver alloys that maintain rhenium’s desirable hcp crystal structure. This thermodynamic model is validated with comparisons to known binary phase diagram sections and corroborated by experimental synthesis and structural characterization demonstrating multiprinciple-element hcp solid-solution samples selected from a promising composition range.

The stability of dynamic fracture is a fundamental and challenging problem in the field of materials science. The grain size effect on dynamic fracture instability in polycrystalline graphene under tear loading is explored via theoretical analysis and molecular dynamics simulations. The fracture stability phase diagram in terms of grain size and crack propagation velocity is obtained, and three regions of crack propagation are identified: stable, metastable, and unstable. For grain size above 2 nm, there exists a critical velocity beyond which fracture instability occurs, and this critical velocity depends linearly on grain size. Decreasing grain size leads to reduced characteristic time for correction of crack path deflection, which plays a dominant role in dynamic fracture instabilities. However, when grain size is below 2 nm, there does not exist a critical velocity for steady propagation of cracks due to discontinuous effects. Our results also provide a valuable insight into dynamic fracture of polycrystalline graphene as well as other 2D and quasi-2D materials.

Surface modification with poly(2-methacryloyloxyethyl phosphorylcholine) (PMPC) is an effective method for improving hemocompatibility. Peptide GREDVY immobilized on Ti is of great benefit to endothelialization. Micropattern of PMPC and GREDVY can regulate cells distribution, behaviors, and nitric oxide (NO) release. Copper can be used as catalytic to release NO from a donor in vitro, which can inhibit platelets adhesion, activation, and aggregation. The Ti-PDA(Cu)-M/R(P) micropattern was fabricated with PMMPC-HD {PMMPC [monomer contain MPC and methacrylic acid (MA)] was cross-linked with hexamethylene diamine} and peptide Gly-Arg-Glu-Asp-Val-Tyr (GREDVY) using PDMS stamp, and it was characterized by SEM, FTIR, and XPS. The results demonstrated that the PMPC and peptide GREDVY were immobilized onto polydopamine successfully. Simultaneously, the copper existed in polydopamine was confirmed by XPS. The rate of NO release in vitro catalyzed by copper ions was 1.5–5.3 × 10−10 mol/(cm2 min). It will be beneficial to inhibiting platelets adhesion and proliferation of ECs.

In recent years, there has been a significant thrust toward the development of novel implant alloys based on β-Ti with low Young’s modulus to prevent stress shielding. In this study, porous Ti–Nb–Ta–Zr alloys with porosity of <55% and macro-pore size of 100–400 μm for biomedical applications were successfully fabricated by a space-holder method. The microstructure and compressive behavior were studied. The results show that the micro-pore size of porous Ti–Nb–Ta–Zr alloys decreases with an increase in the amount of the process control agent (PCA), which has no obvious effect on the porosity and the macro-pore size formed by the space holder. Porous Ti–Nb–Ta–Zr alloys fail mainly because of the cleavage and ductile fracture with some dimples in compression. The compressive modulus increases from 0.6 to 6.5 GPa with the increase in the PCA and decrease of the space holder. The influence mechanism has been analyzed by the finite element calculation and the Gibson–Ashby model.

Sputtered thin films of Ag2ZnSnS4 (AZTS) have shown promising semiconducting properties in spite of the films containing SnS2, SnSx, or ZnS as impurity phases. In this study, reaction pathways were identified to produce single-phase AZTS nanoparticles as precursors for forming dense, single-phase films. The morphology, composition, and phase evolution during nanoparticle formation in an oleylamine-based solvothermal reaction process were determined using surface-enhanced Raman spectroscopy (SERS) and transmission and scanning transmission electron microscope (TEM/STEM). The reaction pathways for AZTS nanoparticles were found to be different from Cu2ZnSnS4 nanoparticles in oleylamine, which may explain the difficulty in creating (Ag, Cu)2ZnSnS4 solid solutions in the nanoparticle synthesis. The single-phase AZTS nanoparticle films have a band gap (2.16 eV) slightly higher than sputtered films, and photoelectrochemical (PEC) measurements demonstrated a current of 0.1 mA/cm2 in K2SO4 solution even as porous nanoparticle films, suggesting the potential of this material in solar energy conversion when converted into a dense film.

The microstructure and oxidation behavior at high temperatures ranging from 900 °C to 1100 °C of equiatomic CrMoNbTaV high-entropy alloy produced by vacuum arc melting were investigated. The phase component, microstructure, and microhardness of the alloy were examined by using X-ray diffraction, scanning electron microscopy equipped with an energy-dispersive X-ray spectroscope, and Vickers hardness tests, respectively. The as-cast alloy consists of a single body-centered cubic (BCC) refractory metal solid solution due to the high mixing entropy effect and exhibits a dendritic microstructure. The alloy has a very high microhardness value of 923 HV due to the strong solid solution strengthening effect. The average microhardness in interdendrites (950 HV) was higher than that in dendrites (896 HV) because of composition segregation. The oxidation kinetic curves of the alloy after exposure to air at 900 and 1000 °C follow the pseudo-parabolic rate law, while the mass gain increases first and then decreases at 1100 °C. The thickness of the oxide layer increases with the increasing of oxidation time. The long rod-shaped oxidation products are composed of Nb2O5, NbO2, CrTaO4, CrNbO4, Ta9VO25, Nb9VO25, and TaO after oxidation at 900 and 1000 °C for 25 h. The oxides of CrTaO4 and CrNbO4 disappear as the oxidation temperature elevated to 1100 °C.

Nanoindentation is commonly used to determine the mechanical properties of the engineering materials. Young’s modulus of a bulk material can be extracted from the load–depth data obtained from an indentation test with a prescribed Poisson’s ratio that is unknown for a new material. The effect of Poisson’s ratio on material’s mechanical property characterization remains unknown. In this paper, finite element analysis was used to simulate nanoindentation testing on specimens of low-carbon steel AISI1018, steel alloy AISI4340, and aluminum alloy 6061T6 with a cylindrical flat-tip indenter. The effects of Poisson’s ratio on measurements of indentation load versus depth curves, Young’s modulus, hardness, and pile-up of the specimens were investigated and formulated. The Poisson ratio ranging from 0 to 0.49 was considered. It was found that the linear part at the beginning of the indentation loading process from the load versus depth curve was proportional to the Young’s modulus and significantly affected by the Poisson’s ratio. The indentation pile-up was also sensitive to the Poisson’s ratio. Combining the formulas from this work with the Hertzian contact equation, the Young’s modulus and the Poisson’s ratio can be determined simultaneously.

This work studied the relationship between embedded particle volume fraction and magnetic particle orientation distribution in aligned 325 mesh barium hexaferrite (BHF) and polydimethylsiloxane (Sylgard 184; Dow Corning) magnetoactive elastomer (MAE) composites. BHF particles were aligned within the elastomer in the out-of-plane direction, as the material cured. Particle orientation distribution was defined herein by observations of the population of directions at which particle magnetizations resided; magnetization coincides with the physical crystallographic c-axis of BHF. The work used results of vibrating sample magnetometry experiments on MAEs with increasing volume concentrations of embedded ferromagnetic particles (10–30 v/v%) to determine changing widths of analytical particle distribution functions used to describe the range of particle orientations. With over 80% confidence, results showed that MAE composites having the intermediate 15 v/v% had the highest degree of magnetic (and thereby physical) alignment as well as magnetic remanence.

Ambient water condenses readily on metal oxides, which can lead to water film formation and water-mediated reactions at the oxide surface. Similar to bulk water, thin water films with thicknesses below 10 molecular layers can modify the oxide surface chemical reactivity and stability. However, due to the confinement of mass transport at the oxide surface, these processes do not proceed exactly as they do in bulk liquid water. In this review article, we will present selected examples from our group and others’ that illustrate the rich interaction of MgO and TiO2 nanostructures with thin water films. We will show that these condensed water films can induce significant chemical, structural, and microstructural transformations of metal oxide nanostructures such as dissolution/precipitation, morphological changes, crystallization, and self-assembly in the solid state.

Highly dense zirconia dental ceramic coatings were fabricated by aqueous electrophoretic deposition (EPD) and subsequently sintered between 1250 and 1450 °C. Microstructural examination revealed that aqueous EPDZrO2 coatings possessed a tetragonal phase structure and the grain size increased with increasing sintering temperature. Nanoindentation study proved that the aqueous EPDZrO2 coating also had excellent mechanical properties. The effect of different applied loads on hardness and elastic modulus of the 1350 °C-sintered sample at room temperature was investigated by the method of progressive multicycle measurement nanoindentation. The simulative experiment proved that hardness of aqueous EPDZrO2 exhibited reverse indentation size effect (ISE) behavior and then displayed the normal ISE response. The analysis indicates that the reverse ISE is attributed to the relaxation of surface stresses resulting from indentation cracks at small loads and normal ISE is caused by geometrically necessary dislocations. The tetragonal–monoclinic stress-induced phase transformation during nanoindentation is the primary cause of dental zirconia failures.

In the present study, hot deformation behavior of a FCC high-entropy alloy CoCuFeMnNi has been investigated to explore the stress–strain response for a wide range of temperatures and strain rates. The deformation response has been examined by plotting a processing map and examining the evolution of microstructure and texture in each of the temperature–strain rate domain. Hot compression tests were carried out in the temperature range 850–1050 °C at strain rates varying from 0.001 s−1 to 10 s−1. Stress–strain curves indicate characteristic softening behavior due to dynamic recrystallization (DRX). DRX has been observed along grain boundaries, shear bands, as well as in the interior of deformed grains. The size of dynamically recrystallized grains shows a strong dependence on deformation temperature and increases with temperature. A high degree of twin formation takes place in the DRX grains evolved inside the shear bands, and the extent of twinning decreases at high temperatures. The optimal processing window has been estimated based on strain rate sensitivity and has been validated with detailed analyses of microstructure and texture. The best region for thermo-mechanical processing has been identified as in the temperature range 850–950 °C at strain rate 10−1 s−1.

The thermodynamic properties of ZnxMn3−xO4 and Mg1−zCuzCr2O4 spinel solid solutions have been studied using high-temperature oxide melt solution calorimetry. Except for MgCr2O4 spinel, which possesses cubic structure, the other three end-members are tetragonal. The enthalpies of mixing are small endothermic and fit subregular solution behavior. The main contribution to the energetics of mixing of both spinel systems comes from the difference in the crystal structure between the end-members: a change in the tetragonal distortion for ZnxMn3−xO4 solid solutions and a transition from cubic to tetragonal for the Mg1−zCuzCr2O4 system. If all Mg1−zCuzCr2O4 spinels possessed the same structure, the mixing enthalpies would be close to zero. Because both series have normal cation distributions, the entropies of mixing are equal to the configurational entropies of mixing of Zn2+ and Mn2+ and of Mg2+ and Cu2+ on tetrahedral sites, and the activities would follow Raoult’s law. The calculated Gibbs energy of mixing confirms the absence of solvus at any temperature for both systems.

In this work, molecular dynamics simulations to explore the crack propagation and fracture behavior of Cu/Nb metallic nanolayered composites (MNCs) were performed. The results of this study are consistent with the previous experimental results, which illustrated that cracks in Cu and Nb layers may exhibit different propagation paths and distances under the isostrain loading condition. The analysis reveals that the interface can increase the fracture resistance of the Nb layer in Cu/Nb MNCs by providing the dislocation sources to generate the plastic strain at the front of the crack. Increasing the layer thickness can enhance the fracture resistance of both Cu and Nb layers, as the critical stress for activating the dislocation motion decreases with the increment of the layer thickness. In addition, grain boundaries (GBs) in polycrystalline Cu/Nb samples would decrease the fracture resistance of Nb layer by promoting the crack propagate along the GBs, i.e., intergranular fracture, while the effect of interface and layer thickness on the fracture resistance of MNCs will not be altered by introducing the GBs in MNCs.

A novel solid-clad-by-liquid method was developed to form a 10-m long by 10-mm wide by 80-μm thick Ni–5 at.% W/Ni–9.3 at.% W/Ni–5 at.% W composite tape. Three deformation routes (cold rolling, cold rolling with intermediate annealing, and cold rolling combined with warm rolling) have been investigated in short Ni–5 at.% W/Ni–9.3 at.% W/Ni–5 at.% W composite substrate. To optimize the dynamic continuous annealing parameters for the long composite substrates, air-cooled and furnace-cooled annealing procedures were compared in short Ni–5 at.% W/Ni–9.3 at.% W/Ni–5 at.% W composite substrates. Improved cube texture of 98.7% in a 10-m long by 10-mm wide by 80-μm thick Ni–5 at.% W/Ni–9.3 at.% W/Ni–5 at.% W composite substrate was achieved via warm rolling deformation at 550 °C and two-step dynamic continuous annealing (750 °C for 1 h followed by 1200 °C for 1 h). The yield strength, Curie temperature, and saturation magnetization of 176 MPa, 324 K, and 18 emu/g, respectively, were obtained.

Novel microencapsulated n-octadecane with natural silk fibroin (SF) shell attached with silver nanoparticles (AgNPs) on its surface was synthesized in oil-in-water emulsion via a self-assembly method. No additional reductant was used in the in situ preparation of AgNPs due to the inherent reduction property of tyrosine (Tyr) residues in SF. The microstructures and particle sizes of the resultant microcapsules were investigated by using a scanning electron microscope (SEM) and a laser scattering particle size distribution analyzer. The resulting microcapsules exhibited a regular spherical morphology with a 4–5 μm narrow diameter distribution range. And the AgNPs attached to the surface exhibited an even distribution. According to the analytical results of DSC, TGA, and infrared system, the SF-AgNPs microcapsule presents enhanced thermal stability and obvious thermal regulation properties. In addition, it was found that the SF-AgNP microcapsule also exhibited a good antibacterial activity against both Gram-positive bacteria (Staphylococcus aureus), and Gram-negative bacteria (Escherichia coli). The SF-AgNPs microcapsule synthesized in this study could be a potential candidate for thermal regulation and healthcare applications.

In this article, the strain-dependent thermoelectric performance of circular porous armchair silicene nanoribbons (ASiNRs) under uniaxial tension and compression is computed by means of a semiempirical approach in combination with nonequilibrium Green’s function. Our findings clearly demonstrate that the thermoelectric performance can be effectively tuned by the optimum choice of the nature and magnitude of the strain depending on the pore size. For smaller pore sizes, higher tensile strains can be preferred whereas for nanostructures with larger pores, the compression is a suitable option. Further analysis concludes that the tensile deformation fails to attain any improvement in the thermoelectric figure of merit ZT at any choice of temperature, whereas the performance under compressive deformation goes on improving with the increase in the applied temperature. In addition, changing the pore shape to a triangular one is found to significantly enhance the thermoelectric performance.