High-entropy and multiprincipal element alloys present exciting opportunities and challenges for computational modeling of their structure and phase stability. Recent interest has catalyzed rapid development of techniques and equally rapid growth of new results. This review surveys the essential concepts of thermodynamics and total energy calculation, and the bridge between them provided by statistical mechanics. Specifically, we review the electronic density functional theory of alloy total energy as applied to supercells and special quasirandom structures. We contrast these with the coherent potential approximation and semi-empirical approximations. Statistical mechanical approaches include cluster expansions, hybrid Monte Carlo/molecular dynamics simulations, and extraction of entropy from correlation functions. We also compare first-principles approaches with Calculation of Phase Diagrams (CALPHAD) and highlight the need to augment experimental databases with first-principles derived data. Numerous example applications are given highlighting recent progress utilizing the concepts and methods that are introduced.

The influence of the content of trifluoroacetate (TFA), in the precursor solution, on the critical current density (Jc) of YBa2Cu3O7−x (YBCO) superconducting films was investigated. We found that a TFA/Ba ratio of 0.68 is optimal to obtain high-performance YBCO films. Using this optimal solution, we then developed an ultraviolet (UV) light soaking technique to prepare YBCO films. This resulted in the constituent elements being uniformly distributed in the films, and this then enabled enhanced Jc. The addition of water vapor during the UV soaking process decreased the content of carbon residue in the films, and further increased the Jc of the resulting YBCO films.

Catalytic processes are critical steps in numerous industrial processes. The discovery of high reactivity of defects in metal-free two-dimensional materials has bolstered their emergence as catalysts. Here we consider the effect of defect-inducing methods in hexagonal boron nitride (h-BN) on their performance for olefin and CO2 hydrogenation. We compare the changes introduced by ball milling and heat treatment in h-BN and show how varying the treatment conditions can impact the properties. We provide some evidence of the reactivity of the powders. Our results highlight how characterization can be exploited to assess the potential catalytic activity of h-BN for heterogeneous catalysis.

Magnetic tunnel junction can produce highly configurable molecular spintronics devices. This paper highlights a rather subtle attribute of magnetic tunnel junction fabrication that can lead to the very pronounced impact on magnetic properties of molecular spintronics device. We conducted magnetic studies to observe the effect of depositing ~5 nm Tantalum (Ta) on the top of a magnetic tunnel junction. We investigated the effect of Ta by using characterization techniques like ferromagnetic resonance, magnetometry, and polarized neutron reflectometry. Bridging paramagnetic molecules between the two ferromagnetic electrodes of magnetic tunnel junctions with and without Ta top layer produced the very different magnetic response.

A model is developed and implemented for load-controlled instrumented conical indentation of a brittle open-cell foam on a dense substrate. A survey of observations suggests that such indentations are typified by displacement excursions at small indentation loads, load-displacement variability, localized crushing, and a discrete to continuum transition at intermediate loads. The model includes all these effects as well as stiffening at large loads as the substrate is encountered. Direct quantitative comparison is made with measurements of a silica foam on a soda-lime glass substrate, strongly supporting the physical basis of the model.

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.

In this research, heat transfer analysis was operated by simulation to investigate the influence of carbon nanotubes (CNTs) on laser absorption and molten pool characteristic as well as the vaporization porosity of a typical magnesium alloy of AZ31B in the selective laser melting (SLM) process. It is concluded that the laser absorption is enhanced by 7.9% through mixing 1.5 wt% CNTs into AZ31B alloy powders. The full melting state of molten pools for CNTs/AZ31B composites was achieved by laser input energy densities (LIEDs) larger than 42 J/mm3. However, vaporization porosity has an ascendent tendency with LIED increasing, which leads to poor densities of manufactured parts. As a result, the optimal relative density and mechanical properties of composites are obtained by an LIED of 42 J/mm3. It may solve the problem of low laser absorption in laser processing for magnesium alloys and provide a referenced method to evaluate the vaporization porosity of the material in the SLM process.

Wearable healthcare technologies should be non-invasive, robust to daily activity/environments, easy to use, and comfortable to wear. Flexible substrate devices for biomarker monitoring can contribute to wearable diagnostic applications. Single-target biosensors have extensively been developed for health-monitoring applications; however, recently multiplex biomarker tests have generated clinical interest. Targeting multiple biomarkers in diagnostic systems (wearable or point of care) offers more focused diagnosis and treatment as changes in a single biomarker can be caused by a series of physiologic conditions. This review highlights flexible substrates that have been successfully demonstrated for multiplex biomarker detection with potential for healthcare monitoring.

The electrochemical behavior of TiNi(1−x)Nbx (x = 0, 0.05, 0.1, 0.2) ternary intermetallic compounds synthesized by mechanical alloying was investigated and compared to that of binary TiNi. The structure of 20-h milled product with initial stoichiometric composition of TiNi0.95Nb0.05 was found to be amorphous/nanostructured. Upon cycling, this ternary milled product exhibited the highest discharge capacity (166.1 mA h/g) after 10 cycles and best cycle stability (∼91%) while those of the binary TiNi were 147 mA h/g and ∼83%, respectively; i.e., slight amount of Nb substitution (0.05 mol) for Ni in the TiNi not only increased discharge capacity and cycle stability but also enhanced the kinetics of hydrogen absorption/desorption through increasing the exchange current density and hydrogen diffusion coefficient. However, additional Nb content was found to have negative effect on electrochemical properties; this was related to the existence of Nb element in addition to the ternary amorphous/nanocrystalline structures.

Phenol red dyed bis thiourea cadmium acetate (BTCA) crystals of ∼30 × 10 × 6 mm dimension have been grown for the first time using the slow evaporation solution technique. Diffuse reflectance measurements show absorption bands at 363 and 563 nm in the doped crystal. Optical energy gap was calculated to be 4–5 eV. Photoluminescence spectra were recorded using 320 nm excitation source. The chemical etching study was done and etch pit density was found to be reduced from 4.5 × 103/cm2 (pure) to 3.0 × 102/cm2 (dyed). Mechanical strength is increased from 74.1 kg/mm2 for pure to 94.7 kg/mm2 for dyed crystals. The enriched properties of BTCA in the presence of dye suggest that the dyed crystals will be more applicable compared to pure crystals.

This report summarizes a recent study demonstrating simple and rapid synthesis of a new Al–Mg alloy system and ultimately synthesizing a metal matrix nanocomposite, which was achieved by processing stacked disks of the two dissimilar metals by conventional high-pressure torsion (HPT) processing. The synthesized Al–Mg alloy system exhibits exceptionally high hardness through rapid diffusion bonding and simultaneous nucleation of intermetallic phases with increased numbers of HPT turns through 20, and improved plasticity was demonstrated by increasing strain rate sensitivity in the alloy system after post-deformation annealing. An additional experiment demonstrated that the alternate stacking of high numbers of dissimilar metal disks may produce a faster metal mixture during HPT. Metal combinations of Al–Cu, Al–Fe, and Al–Ti were processed by the same HPT procedure from separate pure metals to examine the feasibility of the processing technique. The microstructural analysis confirmed the capability of HPT for the formation of heterostructures across the disk diameters in these processed alloy systems. The HPT processing demonstrates a considerable potential for the joining and bonding of dissimilar metals at room temperature and the expeditious fabrication of a wide range of new metal systems.

The effects of the thermal cyclic aging treatment on the microstructure and mechanical properties of 2060 Al–Li alloy laser beam welded joints were investigated. Aging treatments were conducted at different temperatures and for different cycles. Test results showed that the tensile strength of the weld joints increased and the elongation slightly decreased after the thermal cycling treatment. It was also found that the heat affected zone (HAZ) of the welds exhibited a significant increase in microhardness, whilst the microhardness variation of the nondendrite equiaxed zone (EQZ) can be neglected. The strengthening effect of the thermal cycling became more obvious as the temperature and cycles increased. The highest strength of around 513 MPa (96% of the base metal) was obtained at the temperature of 180 °C. Reprecipitation of strengthening phases such as T1 in the HAZ at 180 °C was observed by TEM, which can be considered as the main reason for the strengthening effect of the aging treatment.

Temperature-dependent (173–373 K) hyperpolarized 129Xe nuclear magnetic resonance (129Xe NMR) analyses along with transmission electron microscopy and N2 adsorption measurements have been applied to understand pore structure and interconnectivity of bare and grafted mesoporous silicon sponge (MSS) materials. The Xe NMR chemical shift data indicate the existence of micropores inside the larger mesopore channels and the effects of grafting on the pore surfaces. The grafted layer estimated at 2 nm in thickness blocks the micropores on the surfaces of mesoporous channels. Partitioning of Xe between the micropores and the mesopores in the MSS materials is temperature-dependent, with Xe principally occupying the micropores at lower temperatures. In addition, the temperature-dependent Xe peak shift of MSS materials verifies the increased uniformity and interconnectivity of mesopores after surface grafting. The results from this study provide useful information for design and development of novel materials.

Nitinol, being a shape memory and super elastic alloy, is used in medical industry. Surface modification of nitinol helps to reduce the nickel ion leaching in physiological environment. The purpose of this study is to modify the nitinol surface by the silanization technique and to conduct a comparative investigation with the bare nitinol in the aspect of leaching of nickel ion, hemocompatibility, and in vivo animal response. X-ray photoelectron spectroscopy and energy dispersive X-ray spectroscopy studies confirmed the addition of organofunctional alkoxysilane molecules through the silanization process. The histological study showed the presence of adequate number of osteoblasts in silanized nitinol. The fluorochrome labeling study depicted more new bone formation (8 and 21% higher) in silanized nitinol specimens than bare one at one and three months postoperatively. Radiology and SEM study also proved the better performance of silanized samples. The cumulative in vivo results indicate its suitability as the potential bioimplant in various orthopedic surgical uses.

Phase-change materials (PCMs) have important applications in optical and electronic storage devices. Ge2Sb2Te5 (GST) is a prototypical phase-change material (PCM) employed in state-of-the-art storage-class memories. In this work, we investigate crystallization of GST at temperatures 600–800 K by ab initio molecular dynamics. We consider large models containing 900 atoms, which enable us to investigate finite-size effects by comparison with smaller models. We use the metadynamics method to accelerate the formation of a large nucleus and then study the growth of the nucleus by unbiased simulations. The calculated crystal growth speed and its temperature-dependent behavior are in line with recent experimental work.

Here we report a new type of n-type flexible film with a double-layer structure fabricated by hybridizing an n-type inorganic thermoelectric material, bismuth selenide (Bi2Se3), and an ordinary insulating polymer, poly(vinyl alcohol) (PVA). Flake-shaped Bi2Se3 nanoparticles (Bi2Se3 nanoflakes) modified with/without gold (Au) nanoparticles were distributed in the one side of PVA film with the particular arrangement, and the hybrid film showed a high Seebeck coefficient (−91 µV/K at room temperature) as an n-type flexible material. Our method is expected to be used for the design of flexible functional devices such as flexible thermoelectric modules.

Due to the lack of an effective and noninvasive screening tool, the early diagnosis of colorectal cancer (CRC) is currently difficult. For the early diagnosis of CRC, we have developed Fe3O4-Dye800-single chain fragment variable (ScFv)egfr/vegfr nanoprobes. ScFvegfr/vegfr (ScFv2) conjugated onto Fe3O4 nanoprobes efficiently recognized CRC tumors in vitro and in vivo. Near-infrared fluorescence imaging modalities such as Dye800 were utilized simultaneously with magnetic resonance to enhance detection efficiency. Fe3O4-Dye800-ScFv2 successfully detected tiny CRC tumors; the synergistic ScFv2 successfully enhanced CRC targeting. Thus, Fe3O4-Dye800-ScFv2 nanoprobes may represent a new molecular imaging strategy for the early detection of CRC.