Design Of Materials Research Articles

Obtaining Heterogeneous Microstructure and Enhanced Mechanical Properties in ECAP-Processed AZ61 Alloys via Single-Pass Rolling with Increased Rolling Reduction

Material design and preparation based on constructing heterogeneous microstructures can break the conventional performance limitations of fine-grained magnesium alloys. In this study, AZ61 alloys processed via multi-pass equal channel angular pressing (ECAP) were subjected to single-pass rolling (SPR) with increased rolling reductions. The effect of rolling reduction on the formation of heterogeneous microstructure and the mechanical properties of the alloy was investigated. Microstructural examinations revealed that a heterogeneous microstructure was formed in the alloy at varied rolling reductions, but the desired heterostructure with higher fine grain contents could only be achieved at increased rolling reduction. This was mainly due to the fact that the alloy underwent partial dynamic recrystallization (PDRX) under SPR, and PDRX more easily occurred with higher rolling reduction. The tensile test results showed that with increased rolling reduction, the strength of the alloy first increased and then decreased slightly, with the ductility steadily increasing. Improved mechanical properties were achieved in the alloy rolled at increased rolling reductions owing to the heterogeneous microstructure with a greater content of fine grains.

LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations.

Generating simulation-ready molecular models for the LAMMPS molecular dynamics (MD) simulation software package is a difficult task and impedes the more widespread and efficient use of MD in materials design and development. Fixed-bond force fields generally require manual assignment of atom types, bonded interactions, charges, and simulation domain sizes. A new LAMMPS pre- and postprocessing toolkit (LUNAR) is presented that efficiently builds molecular systems for LAMMPS. LUNAR automatically assigns atom types, generates bonded interactions, assigns charges, and provides initial configuration methods to generate large molecular systems. LUNAR can also incorporate chemical reactivity into simulations by facilitating the use of the REACTER protocol. Additionally, LUNAR provides postprocessing for free volume calculations, cure characterization calculations, and property predictions from LAMMPS thermodynamic outputs. LUNAR has been validated via building and simulation of pure epoxy and cyanate ester polymer systems with a comparison of the corresponding predicted structures and properties to benchmark values, including experimental results from the literature. LUNAR provides the tools for the computationally driven development of next-generation composite materials in the Integrated Computational Materials Engineering (ICME) and Materials Genome Initiative (MGI) frameworks. LUNAR is written in Python with the usage of NumPy and can be used via a graphical user interface, a command line interface, or an integrated design environment. LUNAR is freely available via GitHub.

"Geometrical Land" Learning Media Design Material for Building Flat Side Spaces

Flat-sided space shapes are mathematical materials in the scope of geometry which discusses cubes, blocks, pyramids, and prisms. In this material, students often find it difficult to visualize objects and relate them to contextual problems. The role of teachers in overcoming these problems is certainly very necessary. One way that can be used is to utilize technology to create learning media. The application software that can be used is Articulate Storyline 3. This research aims to produce a learning media design for flat-sided building materials called "Geometrical Land". This research is part of development research which is limited to the development stage only. The stages carried out in this research include: needs analysis, media design, and media validation. The instrument used is a media expert and material expert validation sheet. There are 6 validators, consisting of 3 material expert validators and 3 media expert validators. The results of this development research are in the form of a percentage of the validation test scoring of material experts and media experts. The average percentage of validity test results for material experts was 86.18% and media experts showed 84.61%. This states that the learning media "Geometrical Land" is 'very valid' for use according to the conversion level of achievement.

Imparting Photocatalytic and Antioxidant Properties to Electrospun Poly(L-lactide-co-D,L-lactide) Materials.

The focus of the present study is on the fabrication of effective and eco-friendly hybrid electrospun materials based on poly(L-lactide-co-D,L-lactide) (PLDLLA), Fe3O4 and ZnO with an appropriate design for antioxidant and photocatalytic performance. The design of the fibrous materials was purposely tailored in one step by electrospinning and simultaneous electrospinning/electrospraying. Electrospinning of PLDLLA and its mixture with Fe3O4 resulted in the fabrication of materials with design type "in". Furthermore, the surface of the electrospun PLDLLA and Fe3O4-in-PLDLLA was decorated with ZnO particles by simultaneous electrospraying, thus materials with design type "on" were obtained. In this case, quaternized N,N,N-trimethyl chitosan iodide (QCOS) was used as a sticking agent of ZnO particles onto the fiber's surface. Different structures and morphologies of the electrospun materials were observed by SEM equipped with EDX and TEM. TGA and XRD analyses show that the presence of inorganic particles had an impact on the thermal properties and crystallinity of the electrospun materials. Furthermore, the material type "on" showed improved wettability with a water contact angle less than 90° compared to the material type "in" with an angle larger than 90°. In particular, the presence of Fe3O4 imparts complementary magnetic properties, while ZnO considerably increased the antioxidant activity of the fibrous materials. Materials with design type "on" displayed over 70% radical scavenging capacity in contrast to the material type "in" with less than 20% capacity within 30 min of contact. Moreover, the purposely tailored design type "on" materials provided excellent photocatalytic degradation of model organic pollutant methylene blue dye under UV light irradiation even after 5-fold use, and at the end of the fifth cycle these materials degraded more than 90% of the dye. These results reveal not only a strategy for the fabrication of electrospun hybrid bio-based materials with targeted design but also provide a promising, simple and effective way for mitigating water pollution.

A probabilistic coupled hardening model of double irradiation defects in iron

Irradiation hardening effect is of significance to the design and life extension of nuclear materials. Although various types of defects coexist under in-pile condition, most irradiation hardening models like the dispersed barrier hardening (DBH) model ignore their strength difference and treat them as a single defect type. In this work, the barrier strengths in presence of combined 〈111〉 and 〈100〉 loops in bcc iron are investigated using discrete dislocation dynamics simulations. Considering the coupling effect, the non-periodic distributed effect is preliminarily analyzed. A probabilistic model accounting for their coupled hardening effect is established based on dislocation depinning mechanism from simulation results, which can be also integrated into the modified DBH model using an effective barrier strength factor. The model presents good agreements with experimental results of iron alloy, and exhibits potential applicability in predicting the coupling effects of other defect types, including the dislocation loops and voids.

Absolute band-edge energies are over-emphasized in the design of photoelectrochemical materials

Absolute band-edge energies are over-emphasized in the design of photoelectrochemical materials

Self-shedding MOF-nanocarriers modulated CdS/MoSe2 heterojunction activity through in-situ ion exchange: An enhanced split-type photoelectrochemical sensor for deoxynivalenol

Deoxynivalenol (DON), a mycotoxin produced by Fusarium, poses a significant risk to human health and the environment. Therefore, the development of a highly sensitive and accurate detection method is essential to monitor the pollution situation. In response to this imperative, we have devised an advanced split-type photoelectrochemical (PEC) sensor for DON analysis, which leverages self-shedding MOF-nanocarriers to modulate the photoelectric response ability of PEC substrate. The PEC sensing interface was constructed using CdS/MoSe2 heterostructures, while the self-shedding copper peroxide nanodots@ZIF-8 (CPNs@ZIF-8) served as the Cu2+ source for the in-situ ion exchange reaction, which generated a target-related signal reduction. The constructed PEC sensor exhibited a broad linear range of 0.1 pg mL−1 to 500 ng mL−1 with a low detection limit of 0.038 pg mL−1, demonstrating high stability, selectivity, and proactivity. This work not only introduces innovative ideas for the design of photosensitive materials, but also presents novel sensing strategies for detecting various environmental pollutants.

Structural and chemical evolutions of a magnesium vanadium oxide cathode under electrochemical cycling in magnesium batteries

The design of cathode materials that remain chemically and structurally stable during repetitive ion insertion and extraction poses a significant challenge in developing multivalent batteries. The cycling stability of traditional metal oxide-based cathode is challenged by sluggish diffusion of multivalent cations and parasitic reactivity at interfacial regimes, including the cathode electrolyte interphase layer (CEI). Understanding the reactions at the cathode-electrolyte interface, particularly those induced by non-stoichiometric surface layers, is a crucial design parameter for both cathode materials and electrolytes. In this study, we employed multimodal analysis, including in situ and ex situ X-ray photoelectron spectroscopy (XPS), high resolution transmission electron microscopy (TEM) and electrochemical impedance spectroscopy (EIS) to examine the surface reactions and subsequent structural and chemical evolutions of the CEI on high voltage magnesium vanadium oxide (MgV2O4) spinel cathode during the Mg2+ insertion/extraction processes. The results revealed that the presence of non-stoichiometric surface layers in the magnesium vanadium oxide cathode drive the decomposition of bis(trifluoromethanesulfonyl)imide (TFSI-) anion, leading to the formation of the CEI layer. The CEI layer could inhibit the Mg2+ ion transfer processes. Accompanying this reactivity-driven degradation, the magnesium vanadium oxide cathode undergoes pulverization, forming clusters of nanosized particles. This process likely improves cycling ability by creating new intercalation sites and shortening the diffusion pathway for the Mg2+ cations. This study demonstrates that controlling surface stoichiometry and engineering morphological properties are critical design parameters for high performance cathodes for multivalent batteries.

Immersion Behavior Study of Hydroxyapatite Scaffolds Derived from Bovine Sources In Acidic, Basic, and Neutral Solutions

This research investigates the effects of particle size and compaction pressure on the dissolution behavior of hydroxyapatite scaffolds synthesized from bovine bone in acidic neutral and basic solutions. Hydroxyapatite was extracted through a process involving cutting, cleaning, boiling, soaking in NaOH, sun drying, grinding into powder and calcination at 800°C. The powder was then sieved into two size fractions (75 and 150 microns) and compacted at pressures of 200, 250, and 300 MPa. The mass and dimensions of the scaffolds were measured to calculate porosity, followed by immersion in the respective solutions for 24 hours to determine dissolution rates. Results indicated that smaller particle sizes and higher compaction pressures resulted in reduced porosity and enhanced structural integrity. The dissolution rates varied significantly with pH levels, exhibiting the highest rates in acidic conditions up to 215.83 mg/cm2 and the lowest in basic solutions up to 11.32 mg/cm2. Additionally, scaffolds with smaller particles and higher compaction pressures demonstrated lower dissolution rates across all pH levels due to lower porosity. In conclusion, both particle size and compaction pressure are critical factors influencing the dissolution behavior of hydroxyapatite scaffolds. These findings have significant implications for the design and optimization of hydroxyapatite-based materials for biomedical applications, where controlled dissolution rates are crucial for performance and longevity.

PHB+aPHA Blends: From Polymer Bacterial Synthesis through Blend Preparation to Final Processing by Extrusion for Sustainable Materials Design.

The inherent brittleness of polyhydroxybutyrate (PHB), a well-studied polyhydroxyalkanoate (PHA), limits its applicability in flexible and impact-resistant applications. This study explores the potential of blending PHB with a different PHA to overcome brittleness. The synthesis of PHA polymers, including PHB and an amorphous medium-chain-length PHA (aPHA) consisting of various monomers, was achieved in previous works through canola oil fermentation. Detailed characterization of aPHA revealed its amorphous nature, as well as good thermal stability and shear thinning behavior. The blending process was carried out at different mass ratios of aPHA and PHB, and the resulting blends were studied by differential scanning calorimetry (DSC), X-ray diffraction (XRD), scanning electron microscopy (SEM), and thermogravimetric analysis (TGA). The blends exhibited complex DSC curves, indicating the presence of multiple crystalline forms of PHB. SEM images revealed the morphology of the blends, with PHB particles dispersed within the aPHA matrix. TGA showed similar thermal degradation patterns for the blends, with the residue content decreasing as the PHB content increased. The crystallinity of the blends was influenced by the PHB content, with higher PHB ratios resulting in an increased degree of crystallinity. XRD confirmed the presence of both α and β crystals of PHB in the blends. Overall, the results demonstrate the potential of PHB+aPHA blends to enhance the mechanical properties of biopolymer materials, without com-promising the thermal stability, paving the way for sustainable material design and novel application areas.

Adaptive Helical Chirality in Supramolecular Microcrystals for Circularly Polarized Lasing.

Chiral organic molecules offer a promising platform for exploring circularly polarized lasing, which, however, faces a great challenge that the spatial separation of molecular chiral and luminescent centers limits chiroptical activity. Here we develop a helically chiral supramolecular system with completely overlapped chiral and luminescent units for realizing high-performance circularly polarized lasing. Adaptive helical chirality is obtained by incorporating chiral agents into organic microcrystals. Benefiting from the efficient coupling of stimulated emission with the adaptive helical chirality, the supramolecular microcrystals enable high-performance circularly polarized lasing emission with dissymmetry factors up to ~ 0.7. This work opens up the way to rational design of chiral organic materials for circularly polarized lasing.

Interlaminar tensile properties of raw and carbon fiber‐wrapped additively manufactured polyetherimide

AbstractHigh‐performance engineering thermoplastics are important emerging materials, particularly when processed using additive manufacturing technologies. One of the most important among these is polyetherimide, also known as PEI or ULTEM. Using the fused filament fabrication (FFF) additive manufacturing (AM) process to form this material is a good option, but it is difficult to control the properties in some cases due to the very high processing temperature compared with most engineering thermoplastics. One way to “even‐out” the properties is to wrap the specimens in continuous glass or carbon fibers embedded in a thermosetting matrix, as this allows strategic placement and orientation of reinforcement. This also complements the natural structure of the FFF‐manufactured materials, helping to minimize the amount of additional weight that needs to be added to a part. To further knowledge in this area, the present study explored and compared the interlaminar tensile strength of FFF‐processed PEI/ULTEM 9085 specimens and compared them with ones wrapped in carbon fibers with a 2‐part resin matrix. Experiments were performed in accordance with the guidelines given in the ASTM D6415 standard and replicated five times. Variations were introduced in thickness of the specimen and raster angle during the manufacturing process to identify the significant impact of the failure. The results show a fall in interlaminar tensile strength with increasing specimen thickness and a very large effect from natural printing defects in the samples. The carbon fiber wrap decreased the ILTS but made the results far more consistent between experimental runs. This study provides a good, replicated dataset on the performance of raw and fiber‐wrapped FFF‐processed ULTEM 9085 and gives insights into the structural behavior of the material that will be useful for use in design decisions and material selection.Highlights Polyetherimide, also known as PEI/ULTEM, is a high‐performance engineering thermoplastic. Explored the interlaminar tensile properties (ILTS) of this material using ASTM D6415. Raster angle, thickness, and use of fiber wrap were experimental parameters. Fiber wrap was found to have little effect on strength but made results more consistent. Results are useful for material selection and design decisions using PEI.

Soft Actuators and Actuation: Design, Synthesis, and Applications.

Soft actuators are one of the most promising technological advancements with potential solutions to diverse fields' day-to-day challenges. Soft actuators derived from hydrogel materials possess unique features such as flexibility, responsiveness to stimuli, and intricate deformations, making them ideal for soft robotics, artificial muscles, and biomedical applications. This review provides an overview of material composition and design techniques for hydrogel actuators, exploring 3D printing, photopolymerization, cross-linking, and microfabrication methods for improved actuation. It examines applications of hydrogel actuators in biomedical, soft robotics, bioinspired systems, microfluidics, lab-on-a-chip devices, and environmental, and energy systems. Finally, it discusses challenges, opportunities, advancements, and regulatory aspects related to hydrogel actuators.

Chemical Origin of in Situ Carbon Dioxide Outgassing from a Cation-Disordered Rock Salt Cathode.

In situ carbon dioxide (CO2) outgassing is a common phenomenon in lithium-ion batteries (LiBs), primarily due to parasitic side reactions at the cathode-electrolyte interface. However, little is known about the chemical origins of the in situ CO2 released from emerging Li-excess cation-disordered rock salt (DRX) cathodes. In this study, we selectively labeled various carbon sources with 13C in cathodes containing a representative DRX material, Li1.2Mn0.4Ti0.4O2 (LMTO), and performed differential electrochemical mass spectrometry (DEMS) during galvanostatic cycling in a carbonate-based electrolyte. When charging LMTO cathodes, electrolyte solvent (EC) decomposition is the dominant source of the CO2 outgassing. The amount of EC-originated CO2 is strongly correlated with the total surface area of carbon black in the electrode, revealing the critical role of electron-conducting carbon additives in the electrolyte degradation mechanisms. In addition, unusual bimodal CO2 evolution during the first cycle is found to originate from carbon black oxidation. Overall, the underlying chemical origin of in situ CO2 release during battery cycling is highly voltage- and cycle-dependent. This work further provides insights into improving the stability of DRX cathodes in LiBs and is envisioned to help guide future relevant material design to mitigate parasitic reactions in DRX-based batteries.

Multifunctional Polymer Composites for Automatable Induction Heating with Subsequent Temperature Verification

Manipulating ferromagnetic particles using an alternating current (AC) magnetic field is a versatile method for quick, local, and on‐demand heat generation. These particles can be incorporated into various matrices as heating elements. Their heat release can be controlled by adjusting process or material parameters. Herein, a proof‐of‐concept for a flexible polymer composite with customizable magnetically triggered heat release due to prior object identification via fluorescence readout is presented. The maximum temperature resulting from this process can be determined through a second fluorescence readout ex post. This novel combination of functionalities results from the synergistic interaction of inductively heatable magnetic supraparticles (SPs) and luminescent communicating SPs in one polydimethylsiloxane composite. The surface of the composite can be heated to the maximum temperatures of choice in a range between 125 and 200 °C within 2 s. Heat release and temperature verification provide spatial resolution of millimeters. The identification signature and the working range of the temperature indication functionality of the composite are customizable by exploiting its modular material design. The temperature indication functionality of the composite offers spatial resolution and ex‐post readout at any point of interest, making it a versatile alternative to established optical thermometry methods.

One-Step Preparation Method and Rapid Detection Implementation Scheme for Simple Magnetic Tagging Materials

With the widespread application of tagging materials, existing chemical tagging materials exhibit limitations in stability and detection under field conditions. This study introduces a novel magnetic detection scheme. Hydrophilic material-modified Fe3O4 nanoparticles (COOH-PEG@Fe3O4 NPs) were synthesized using the co-precipitation technique. The content of Fe3O4 nanoparticles in the magnetic tagging liquid can reach up to 10 wt% and remain stable in an aqueous phase system for seven days. This research details the preparation process, the characterization methods (IR, 1HNMR, EDX, XRD, SEM, TEM, VSM, DLS), and the performance effects of the materials in magnetic tagging. Experimental results indicate that COOH-PEG@Fe3O4 NPs exhibit high remanence intensity (Br = 1.75 emu/g) and considerable stability, making it possible to quickly detect tagged liquids in the field using portable flux meters and optical pump magnetometers. This study provides new insights into the design and application of magnetic tagging materials, making it particularly suitable for long-term tagging and convenient detection in field scenarios.

Ultraviolet-cured heat-resistant and stretchable gel polymer electrolytes for flexible and safe semi-solid lithium-ion batteries

Lithium-ion (Li-ion) batteries assembled with gel polymer electrolytes (GPEs) are predicted to increase battery energy density while maintaining battery safety. In this work, poly (vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) is successfully used as a polymer matrix to prepare a new kind of GPE (PHHNT) by ultraviolet (UV) curing technology. The polymer network structure formed by photopolymerization technology significantly enhances the tensile properties of the electrolyte. Lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) improves the concentration and transport efficiency of lithium ions in the electrolyte as well as the ionic conductivity (1.22 × 10−3 S cm−1) of the GPEs. In addition, the unique tubular structure of the halloysite nanotube (HNT) and the opposite charges carried by the inner and outer surfaces provide additional channels for the lithium salt and facilitate its dissociation. This enhances the expedited movement of Li+ inside the electrolyte, while simultaneously improving the electrochemical and thermal durability of the electrolyte. The assembled LiFePO4 (LFP)/PHHNT/Li battery has an initial discharge-specific capacity of 140.5 mAhg−1 at a current density of 0.5C, showing a high capacity retention rate of 89 % after 120 cycles. The design of this composite material significantly improves the overall performance of the electrolyte and is more suitable for flexible and safe solid-state Li-ion batteries.

Material design modelling for optimisation of lithium battery fast charging

Material design modelling for optimisation of lithium battery fast charging

Strategy for the Preparation of ZnS/ZnO Composites Derived from Metal-Organic Frameworks toward Lithium Storage.

The synergistic effect between multicomponent electrode materials often makes them have better lithium storage performance than single-component electrode materials. Therefore, to enhance surface reaction kinetics and encourage electron transfer, using multicomponent anode materials is a useful tactic for achieving high lithium-ion battery performance. In this article, ZnS/ZnO composites were synthesized by solvothermal sulfidation and calcination, with the utilization of metal-organic frameworks acting as sacrificial templates. From the point of material design, both ZnS and ZnO have high theoretical specific capacities, and the synergistic effect of ZnS and ZnO can promote charge transport. From the perspective of electrode engineering, the loose porous carbon skeleton that results from the calcination of metal-organic frameworks can enhance composite material conductivity as well as full electrolyte penetration and the area of contact between the electrolyte and active material, all of which are beneficial to enhancing lithium storage performance. As expected, ZnS/ZnO anode materials displayed remarkably high specific capacities and outstanding performance at different rates. Combining material design and electrode engineering, this paper provides another idea for preparing anode materials with excellent lithium storage properties.

π‐Conjugated Nanohoops: A New Generation of Curved Materials for Organic Electronics

AbstractNanohoops, cyclic association of π‐conjugated systems to form a hoop‐shaped molecule, have been widely developed in the last 15 years. Beyond the synthetic challenge, the strong interest towards these molecules arises from their radially oriented π‐orbitals, which provide singular properties to these fascinating structures. Thanks to their particular cylindrical arrangement, this new generation of curved molecules have been already used in many applications such as host–guest complexation, biosensing, bioimaging, solid‐state emission and catalysis. However, their potential in organic electronics has only started to be explored. From the first incorporation as an emitter in a fluorescent organic light emitting diode (OLED), to the recent first incorporation as a host in phosphorescent OLEDs or as charge transporter in organic field‐effect transistors and in organic photovoltaics, this field has shown important breakthroughs in recent years. These findings have revealed that curved materials can play a key role in the future and can even be more efficient than their linear counterparts. This can have important repercussions for the future of electronics. Time has now come to overview the different nanohoops used to date in electronic devices in order to stimulate the future molecular designs of functional materials based on these macrocycles.