Metal–organic frameworks (MOFs) possess tuneable properties and a variety of important applications in the areas of catalysis, adsorption, gas storage, and separation, among others. Herein, recent computational studies by density functional theory (DFT) applied for simulations of MOF structure and complex architecture determination, prediction of properties, and computational characterization, including large-scale screening and geometrical properties of hypothetical MOFs, diffusion and adsorption processes in MOFs, are reviewed. DFT calculations have been applied in the MOF area to study chemical stability; mechanical, photophysical, optical, and magnetic properties; photoluminescence; porosity; and semiconductor or metallic character. The prediction of MOF analogs with open-metal sites, studies of chemical bonding and the prediction of energies by quantum mechanics allows reducing experimental efforts in the creation of MOF/polymer membranes, adsorbents for CO2 uptake, separation of C2H2/CH4, C2H2/CO2, and inert gases, radionuclides sequestration, and water adsorption, as well as other promising advances. For the MOF-derived carbons, a lack of profound DFT investigations is currently observed, being mainly restricted to the electrocatalysis area (nitrogen reduction reaction, oxygen evolution reaction, and hydrogen evolution reaction), resulting applications in batteries and other storage devices, CO2 sequestration, and absorbance of organic substances.

In this study, precipitate phase transformation behavior, microstructure, and properties of the Cu–1Cr–1Co–0.4Si (wt%) alloy were investigated. Precipitate phase transformation kinetic equations of the alloy under room temperature rolling (RTR) 90% deformation and aging at different temperatures (440–520 °C) were established. The alloy yielded excellent mechanical and electrical properties under RTR 90% deformation and aging at 440 °C for 1 h, and the corresponding hardness, yield strength (YS), ultimate tensile strength (UTS), elongation, and electrical conductivity were 181.6 HV, 573.6 MPa, 653.7 MPa, 7.3%, and 51.6% International Annealed Copper Standard, respectively. The precipitate phase transformation behavior determined the size and volume fraction of the precipitate phase fv, which played a key role in improving the YS. Impurity scattering caused by surplus Si atoms was mainly responsible for decreasing the electrical conductivity. Therefore, these results can provide a reliable theoretical guidance to prepare Cu–Cr–based alloys with high strength and high electrical conductivity.

Regarding the effect of composition on the mechanical properties of intermetallic phases such as Laves phases, there is conflicting information in the literature. Some authors observed defect hardening when deviating from stoichiometric Laves phase composition, whereas others find defect softening. Here, we present a systematic investigation of the defect state, hardness, and elastic modulus of cubic and hexagonal NbCo2 Laves phases as a function of crystal structure and composition. For this purpose, diffusion couples were prepared which exhibit diffusion layers of the cubic C15 and hexagonal C14 and C36 NbCo2 Laves phases, with concentration gradients covering their entire homogeneity ranges from 24 to 37 at.% Nb. Direct observations of dislocations and stacking faults in the diffusion layers as a function of composition were performed by electron channeling contrast imaging, and the hardness and elastic modulus were probed in the diffusion layers along the concentration gradients by nanoindentation.

Iridium (Ir) has an extremely high melting point (2443 °C), high chemical stability and is one of the most promising high-temperature materials. However, Ir is more difficult to process compared with other face-centered cubic metals, such as Ni and Al, which limits its applications. To solve this problem, we study the effect of 32 alloying elements (X) on stacking fault energy of dilute Ir-based alloys generated by shear deformation using the first-principles calculations. The investigation reveals that there are many alloying elements studied herein decrease the stacking fault energy of face-centered cubic (fcc) Ir, and the most effective element in reducing stacking fault energy of fcc Ir is Zn. The microscopic mechanism is caused by electron redistribution in the local stacking fault area. These results are expected to provide valuable guidance for the further design and application of Ir-based alloys.

Reduced graphene oxide supported titanium dioxide (GO/TiO2) heterojunction composites as highly active photocatalysts were synthesized via simple ultrasonic mixing and hydrothermal reaction using TiCl3 and GO as precursors. Their structure and morphology were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, Raman spectra, UV-vis spectroscopy, and thermogravimetic analysis. The GO/TiO2 heterojunction composites were used to degrade methyl orange (MO). The adsorption and photocatalytic degradation rate of the prepared GO/TiO2 composites increased by nearly three times compared with that of pristine TiO2 or GO, which reached up 90%, to degrade MO after 4 h, which provides a simple method to obtain photocatalytic materials.

In this article, Al75Cu25 (at.%) ribbons were dealloyed by HCl, H2C2O4, H3PO4, and NaOH solutions, respectively, to prepare nanoporous copper (NPC). The dealloying behavior is varied with dealloying solutions, allowing modulating the microstructure and porosity of the NPC. Al75Cu25 ribbons are fully dealloyed in HCl, H2C2O4, and NaOH solutions, whereas they are partially dealloyed in H3PO4 solution. Except the NPC prepared in the NaOH solution, no obvious cracks are traced in other samples. The surface diffusivity (Ds) of Cu atoms along the alloy/solution interfaces is varied with solutions, producing the NPC with different microstructure. NPC with higher specific surface area can be obtained by dealloying the Al75Cu25 ribbons in the HCl solution. Compared with the dealloying in H2C2O4, H3PO4, and NaOH solutions, the dealloying in 10 wt% HCl solution for 25 min at 90 ± 1 °C facilitates the best NPC in this work.

The cellular accumulation of drug delivery systems (DDSs) is a critical parameter to determine the final outcome of cancer chemotherapy. Herein, we designed a red blood cells membrane-based vehicle (RV) and employed it to load both doxorubicin (Dox) and IR 780 (RV/I-D). The photothermal-assisted chemotherapy efficacy of RV/I-D on the treatment of cancer was tested on a prostate cancer model. Excitingly, the results showed that RV/I-D was stable and safe nanoparticles with size at about 100 nm. Moreover, upon the increase of system temperature using photothermal effects of IR780, the drug release of the DDS was accelerated. Above all, the DDS also increased the accumulation of drugs into the Dox-resistant prostate cancer cells (PC-3/Dox) both in vitro and in vivo and showed enhanced anticancer performance.

Hot deformation behavior of a new tailored cobalt-based superalloy for turbine discs was investigated in the temperature range of 1050–1200 °C and the strain rate range of 0.01–10 s−1. The results show that the flow stress is closely related to the deformation temperature and strain rate, and the flow stress curve of the new tailored alloy belongs to a typical dynamic recrystallization (DRX) type. Microstructure observation reveals that the dominant nucleation mechanism of DRX for the new tailored alloy belongs to discontinuous DRX, while continuous DRX only acts as an assistant nucleation mechanism. The optimum processing parameters of hot working are obtained in the temperature range of 1155–1200 °C and the strain rate range of 0.01–0.1 s−1. The activation energy for the new tailored alloy is determined to be 833.0 kJ/mol, and the relationship between grain size and processing parameters is established by appropriate constitutive equations.

Thermal barrier coating is a high-temperature protective technology widely used in industrial gas turbines. However, the failure of coating peeling because of the generation of thermally grown oxide (TGO) at the interface during service hinders its further application. In this study, Raman spectroscopy and wedge indentation are used to determine the TGO residual stress and the interface energy release rate, respectively. The effect of TGO on the interfacial fracture toughness during the growth process was discussed. Raman spectroscopy test results show that the residual stress of TGO is about 0.5 GPa. Wedge indentation test results illustrate that high-temperature heat treatment could accelerate the interface degradation of thermal barrier coatings. Stress analysis and test research demonstrate that the microcracks induced by compressive stress of TGO will propagate with increasing heating time, ending with failure of barrier coatings.

As electrode materials, metal-organic frameworks always have low electrical conductivity and poor structural stability, which limits its applications in electrochemical fields. Here, Ni-BPDC/GO composites are synthesized using graphene oxide (GO) as a substrate and 4,4′-biphenyldicarboxylic acid (BPDC) as an organic ligand via a hydrothermal approach. The growth mechanism of the Ni-BPDC and Ni-BPDC/GO composites is proposed. In the composites, highly dispersed Ni-BPDC macro-nanostrips are supported on the GO surface in parallel. The presence of GO does not affect the growth and crystalline structure of Ni-BPDC. Compared with the Ni-BPDC, Ni-BPDC/GO composites exhibit higher specific capacitance, rate capability, and operating current density through lowering intrinsic resistance, charge-transfer resistance, and ion diffusion impedance. Moreover, the assembled Ni-BPDC/GO-3//reduced graphene oxide (rGO) asymmetric supercapacitor has large specific capacitance, good cycling stability, and high energy density (16.5 W h/kg at 250 W/kg). Hence, Ni-BPDC/GO composites are a potential electrode material for supercapacitors.

Graphene enticed the scientific community for its interesting properties since its discovery. Among different synthesis routes of graphene, reduction of graphene oxide (GO) is mostly preferred because of scalability and advantage of modulation of properties of the end product. Thermal reduction of GO is considered to be the simplest and economic among different reduction techniques. The current work reports an experimental analysis of the structural evolution of GO to reduced graphene oxide (rGO) during thermal treatment. GO has been thermally annealed at an optimized temperature of 350 °C in ambient. Thermal reduction is observed after 7 min of annealing and confirmed by shifting of the first major peak from 12° to 23° in X-ray diffraction pattern. Significant carbon content enrichment and exfoliation are two aspects of the thermal reduction of GO. Carbon content suddenly enriches from 38 wt% in GO to 77 wt%. Exfoliation is confirmed by morphological alterations and decrease in carbon layers from eleven to three.

Three-dimensional porous materials with the hydrophobic/oleophilic surface have attracted significant interest in the fields of oil/water separation. In this paper, superhydrophobic magnetic polyurethane sponge was fabricated by the self-polymerization of dopamine to bind the Fe3O4 nanoparticles tightly on the sponge and then soaking in cheap stearic acid aqueous solution. The obtained sponge has the superhydrophobic property and good magnetic property. The surface structure, composition, and properties of the modified sponges were characterized by scanning electron microscopy, energy dispersive spectrometer, Fourier-transform infrared spectrum, and water contact angle (WCA) measurements. The as-prepared superhydrophobic magnetic sponge was able to collect a wide range of oils and organic solvents from oil–water mixture with an absorption capacity up to 16–60 times of its own weight. Under an external magnetic field, it can be guided to a designated area. In addition, combined with the vacuum system, continuous oil separation can be carried out, which is of great significance for removing a good deal of dirty oil on the water surface. Furthermore, the WCA of sponge remains above 141°, and the oil absorption is basically unchanged through repeated cyclic experiments.

A triazine-based graphite carbon nitride (tri-C3N4) was successfully prepared using a solid and mild method, and modified through concentrated acid and the hydrothermal method. Interestingly, the modified tri-C3N4 (tri-HC3N4) showed good water stability and excellent fluorescence property. Meanwhile, tri-HC3N4 was successfully used to construct a high-sensitive and selective fluorescence sensor to Ag+. The as-prepared fluorescence sensor showed a fast response and a low detection limit as 0.4046 μM. Moreover, the possible quenching mechanisms were discussed based on the photoinduced electron transfer and the formation of new complex between tri-HC3N4 and Ag+ with the help of the related characterizations. This study does not only provide a new tri-HC3N4 for a high efficiency fluorescence sensor, but also show the potential application in biological sciences.

Severe cracking and unsatisfied mechanical performance are the major challenges of manufacturing titanium aluminide (TiAl) components by selective laser melting (SLM). In this work, graphene oxide (GO) sheets were introduced onto the metal powder surface to improve the manufacturability of SLM of a Ti–48Al–2Cr–2Nb (at.%) alloy and enhance the mechanical strength of the laser-fabricated parts. The effect of laser power and GO content on the macromorphology of single-track processing was investigated, showing that the crack-free track could be obtained with the addition of 0.1–0.5 wt.% GO under a laser power of 110 W. In addition, the characterization of multilayer buildups via electron backscatter diffraction and backscatter electron imaging reveals the grain refinement during SLM of GO/TiAl nanocomposites. Finally, the strength of the as-built samples was examined using micro-hardness test, showing a maximal increase of 21.9% by adding 0.3 wt.% GO into the TiAl powders from laser-fabricated samples without GO.

Military operations occurring in particle-laden environments have resulted in aircraft incidents and loss of life due to sand ingestion into the engine. Sand melts in the hot combustion environment and deposits as glassy calcia–magnesia–alumino–silicates (CMAS) which leads to rapid performance degradation due to clogged air pathways in the engine. A novel, composite thermal barrier coating (TBC) consisting of yttria-stabilized zirconia (YSZ) blended with gadolinia is proposed that combines the excellent thermo-mechanical properties of YSZ together with the CMAS resistance of rare-earth oxides. YSZ was blended with 2, 8, 17, and 32 vol% gadolinia and tested under simulated engine-relevant conditions. The presence of gadolinia in the composite coating reduced the adhesion of the CMAS, and at 32 vol% gadolinia addition, the CMAS was completely delaminated. A possible CMAS adhesion mitigating mechanism is discussed. This work demonstrated the capability of a new composite TBC to significantly reduce CMAS adhesion.

The ferroelectric material of BaTiO3 was introduced in the electron transport layer (ETL) of perovskite solar cells to improve the photogenerated electron transport. The sintered BaTiO3 thin films were polarized at different applied electric fields, and then TiO2 thin films were further deposited to be used as the ETL. The electric field was positively applied across the BaTiO3 thin film, and the photocurrent density of solar cell can be increased obviously. The results of electrochemical impedance and photoluminescence spectra indicate that the ordered polarization dipole moment inside the BaTiO3 thin film can accelerate the transport of photogenerated electrons from the ETL to the conducting glass substrate. The short-circuit photocurrent of perovskite solar cell is increased and thus the light-to-electric conversion efficiency is effectively improved to 13%. It is increased by 14% compared with that without the application of the positive electric field across the BaTiO3 thin film.

In this paper, we use finite element analysis (FEA) to study the linear viscoelastic response of polyurea, a type of hard–soft block copolymer. A Niblack's algorithm-based technique employed on atomic force microscopy images provides geometry inputs for the FEA model, while the viscoelastic master curves of the soft matrix are obtained via a combination of dynamic mechanical analysis data and molecular dynamic (MD) estimations. In this microstructural image-based FEA framework, we introduce an interphase area of altered properties between the hard and soft domains. Both spatial and property distributions of this interphase area affect the viscoelastic response of the copolymer system. To quantitatively investigate the impact of structural and property features of the interphase on the energy storage and dissipation of a system during linear perturbation, we develop a statistical descriptor representation of the interphase region related to physical parameters. Utilizing decision-tree and random forest concepts from machine learning, we apply a ranking algorithm to identify the most significant features for four different mechanical response descriptors. Results show that the total interphase volume fraction and shifting factor distributions in the interphase area dominate the magnitude of the tan δ peak, whereas the magnitudes of the shifting factors primarily affect the tan δ peak location in frequency space. This method allows us to readily identify the dominant features impacting individual properties and paves the way for material design of hard–soft block copolymer systems.

The CoCrNiMox (x = 0, 0.1, and 0.2 in molar ratio) medium entropy alloys (MEAs) were fabricated by vacuum arc melting, followed by cold rolling and annealing treatments. The X-ray diffraction (XRD), electron back-scattered diffraction (EBSD), and transmission electron microscopy (TEM) were employed to characterize the microstructures. It has been shown that the CoCrNi MEA has a single FCC phase and the Mo-containing MEAs contain (Cr, Mo)-rich σ precipitates. In addition, the Mo addition caused significant grain refinement, due to the fact that the presence of σ phase exerts a strong pinning effect on the grain boundary migration. The hardness testing results indicate an increment in Vickers hardness from 187.5 ± 4.5 Hv of CoCrNi alloy to 309.5 ± 10.3 Hv of CoCrNiMo0.2 alloy. The yield strength and ultimate tensile strength also increase from 339 ± 2 to 644 ± 5 MPa and from 810 ± 5 to 1071 ± 17 MPa, respectively, but the elongation drops from 88.4 ± 4.0% to 29.5 ± 7.6%. The grain refinement and the precipitation of σ phase make synergistic contribution to the reinforcement of Mo-containing CoCrNi-based MEAs. The details and explanations in this study may guide the future design and research of the CoCrNi-based quaternary alloys with enhanced properties.

Nanoindentation and microcrystal deformation are two methods that allow probing size effects in crystal plasticity. In many cases of microcrystal deformation, scale-free and potentially universal intermittency of event sizes during plastic flow has been revealed, whereas nanoindentation has been mainly used to assess the stress statistics of the first pop-in. Here, we show that both methods of deformation exhibit fundamentally different event-size statistics obtained from plastic instabilities. Nanoindentation results in scale-dependent intermittent microplasticity best described by Weibull statistics (stress and magnitude of the first pop-in) and lognormal statistics (magnitude of higher-order pop-ins). In contrast, finite-volume microcrystal deformation of the same material exhibits microplastic event-size intermittency of truncated power-law type even when the same plastic volume as in nanoindentation is probed. Furthermore, we successfully test a previously proposed extreme-value statistics model that relates the average first critical stress to the shape and scale parameter of the underlying Weibull distribution.

Al-doped ZnO (AZO) is a promising earth-abundant alternative to Sn-doped In2O3 (ITO) as an n-type transparent conductor for electronic and photovoltaic devices. We have deposited AZO films with resistivities as low as 1.1 × 10−3 Ω·cm by atomic layer deposition (ALD) using trimethylaluminum (TMA), diethylzinc (DEZ), and water at 200 °C. The work functions of the films were measured using a scanning Kelvin probe (sKP) to investigate the role of aluminum concentration. The work function of AZO films prepared by two different ALD recipes were compared: a “Al-terminated” recipe and a “ZnO-terminated” recipe. As aluminum doping increases, the Al-terminated recipe produces films with a consistently higher work function than the ZnO-terminated recipe. The resistivity of the Al-terminated recipe films shows a minimum at a 1:16 Al:Zn atomic ratio and using a ZnO-terminated recipe, minimum resistivity was seen at 1:19. The film thicknesses were characterized by ellipsometry, chemical composition by EDX, and resistivity by a four-point probe.