Material Process Research Articles

(De)sodiation Mechanism of Bi2MoO6 in Na-Ion Batteries Probed by Quasi-Simultaneous Operando PDF and XAS.

Operando characterization can reveal degradation processes in battery materials and are essential for the development of battery chemistries. This study reports the first use of quasi-simultaneous operando pair distribution function (PDF) and X-ray absorption spectroscopy (XAS) of a battery cell, providing a detailed, atomic-level understanding of the cycling mechanism of Bi2MoO6 as an anode material for Na-ion batteries. This material cycles via a combined conversion-alloying reaction, where electrochemically active, nanocrystalline Na x Bi particles embedded in an amorphous Na-Mo-O matrix are formed during the first sodiation. The combination of operando PDF and XAS revealed that Bi obtains a positive oxidation state at the end of desodiation, due to formation of Bi-O bonds at the interface between the Bi particles and the Na-Mo-O matrix. In addition, XAS confirmed that Mo has an average oxidation state of +6 throughout the (de)sodiation process and, thus, does not contribute to the capacity. However, the local environment of Mo6+ changes from tetrahedral coordination in the desodiated state to distorted octahedral in the sodiated state. These structural changes are linked to the poor cycling stability of Bi2MoO6, as flexibility of this matrix allows movement and coalescence of the Na x Bi particles, which is detrimental to the electrochemical stability.

Characterization of gravel borrow pits materials for construction of low volume roads in Dodoma Tanzania

The study was conducted to investigate suitability of gravel materials from borrow pits which are used for low volume roads construction in Dodoma region Tanzania. Characterization of four borrow pits gravel materials from Dinda, Mahomanyika, Nkulabi and Ntyuka were conducted. Blending process of the borrow pits materials with sand from Ihumwa and clay from Michese in order to improve missed engineering properties were conducted. The GC, SP and PI were 25.4 units, 391.3 units and 16% for Dinda, 32.3 units, 56.0 units and 10% for Mahomanyika, 33.7 units, 148.1 units and 14% for Nkulabi and 32.8 units, 111.2 units and 13% for Ntyuka borrow pit materials respectively. Results of CBR for source materials were 14%, 16%, 29%, and 30% for Dinda, Nkulabi, Mahomanyika, Ntyuka borrow pits materials respectively. The results indicated that all source gravel materials did not comply with requirements as gravel materials for low volume roads. This is because Mahomanyika borrow pit materials has low SP values which required blending with clay materials and Dinda, Nkulabi and Ntyuka have high PI values which required blending with sand. Results of GC, SP and PI for the blended materials were 20.1 units, 259.9 units and 12% for 75Dind25San, 31.3 units, 126.7 units and 11.9% for 85Mah15Cla, 31.0 units, 120.0 units and 11.2% for 80Nku20San and 30.3 units, 104.2 units and 10.4% for 80Nty20San respectively. CBR values of blended materials were 19%, 32%, 16% and 26%, for 75Din25San, 85Mah15Cla, 80Nku20San and 80Nty20San respectively. It has been investigated that all blended materials are suitable for construction of low volume roads in Dodoma region since they have satisfied GC, SP, PI and CBR requirements as surfacing materials for construction of low volume roads. It is important to characterized source materials before use in order to investigate engineering properties. In case source materials lack some engineering properties it is necessary to blend with other materials in order to improve missing engineering properties before use. Keywords: Gravel Materials, Low Volume Roads, Characterization, CBR, Blending.

Predicting the entire pyrolysis process of representative charring material infiltrated with kerosene using an improved artificial neural network

It is crucial to predict the entire pyrolysis process of charring materials infiltrated with flammable liquids to provide guidance for reducing the fire hazards and implementing numerical simulations of fire accidents caused by the leakage of flammable liquids. In the present study, pyrolysis data obtained from the thermogravimetric experiments were preprocessed using linear interpolation and data normalization methods. The processed data set was then used to train the artificial neural network (ANN) framework to predict the pyrolysis behaviors of typical charring material (Mongolian Scots pine) infiltrated with typical flammable liquid (kerosene) under three different conditions: (1) pyrolysis at a constant mass fraction of kerosene with multiple heating rates; (2) pyrolysis at multiple mass fractions of kerosene with a constant heating rate; and (3) pyrolysis at multiple mass fractions of kerosene and multiple heating rates. The ANN, with the double hidden layer structure (6−3), was capable to well predict the entire pyrolysis behaviors of Mongolian Scots pine under all the three scenarios. Besides, five data transformation function (multiplication, exponential function with base e, logarithmic function with base e, square root, and exponentiation function) were applied to the present three input variables (temperature, mass fraction of kerosene, and heating rate) to generate new input variables in order to extract more characteristics among the pyrolysis data. Therein, the ANN utilizing the data transformation functions of multiplication and exponential function with base e exhibited the best predictive ability. Among the three input variables in the ANN (temperature, mass fraction of kerosene, and heating rate), temperature was identified as the most sensitive one to the prediction performance, followed by mass fraction of kerosene, with heating rate being the least sensitive.

Effect of Cyclic Warm-Rolling Technique on Mechanical Properties of MoCu30 Thin Plates with Heterogeneous Structure.

By employing a cyclic warm rolling technique, MoCu30 alloy sheets of different thicknesses were prepared to investigate the effects of various rolling reduction rates on the microstructure and mechanical properties of MoCu30 alloys. Additionally, the evolution of microscale heterogeneous deformation during the tensile process was observed based on DIC technology. This study reveals that Mo-Cu interfaces at different deformation rates exhibit an amorphous interlayer of 0.5-1.0 μm thickness, which contributes to enhancing the bond strength of Mo-Cu interfaces. As the rolling reduction rate increased, the grain size of the MoCu30 alloy gradually decreased, whereas the dislocation density and hardness increased. Furthermore, the yield strength and tensile strength of the MoCu30 alloy increased gradually, whereas the elongation decreased. At a deformation rate of 74% (2 mm), the yield strength, tensile strength, and elongation of the MoCu30 alloy were 647.9 MPa, 781.8 MPa, and 11.7%, respectively. During the tensile process of Mo-Cu dual-phase heterogeneous material, a unique hierarchical strain banding was formed, which helps to suppress strain localization and prevent premature plastic instability.

Influence of Gamma-Phase Aluminum Oxide Nanopowder and Polyester-Glass Recyclate Filler on the Destruction Process of Composite Materials Reinforced by Glass Fiber.

Recycling of composite materials is an important global issue due to the wide use of these materials in many industries. Waste management options are being explored. Mechanical recycling is one of the methods that allows obtaining polyester-glass recyclate in powder form as a result of appropriate crushing and grinding of waste. Due to the fact that the properties of composites can be easily modified by adding various types of fillers and nanofillers, this is one of the ways to improve the properties of such complex composite materials. This article presents the strength parameters of composites with the addition of fillers in the form of polyester-glass recyclate and a nanofiller in the form of gamma-phase aluminum nanopowder. To analyze the obtained results, Kolmogorov-Sinai (K-S) metric entropy was used to determine the transition from the elastic to the viscoelastic state in materials without and with the addition of nanoaluminum, during a static tensile test. The tests included samples with the addition of fillers and nanofillers, as well as a base sample without any additives. The article presents the strength parameters obtained from a testing machine during a static tensile test. Additionally, the acoustic emission method was used during the research. Thanks to which, graphs of the effective value of the electrical signal (RMS) were prepared as a function of time, the parameters were previously identified as extremely useful for analyzing the destruction process of composite materials. The values obtained from the K-S metric entropy method and the acoustic emission method were plotted on sample stretching graphs. The influence of the nanofiller and filler on these parameters was also analyzed. The presented results showed that the aluminum nanoadditive did not increase the strength parameters of the composite with recyclate as a result of the addition of aluminum nanofiller; however, its addition influenced the operational parameters, which is reflected in a 5% increase in the UTS value (from 55% to 60%).

Global mantle conductivity imaging using 3-D geomagnetic depth sounding with real earth surface conductivity constraint

The water content in the Earth's interior is of great significance for material circulation and the dynamic evolution of the planet. The water content in mantle minerals significantly affects their conductivities. By measuring the variations in conductivity within the Earth, we can infer the water content in the mantle and study the movement and processes of materials within the Earth. The geomagnetic depth sounding is a widely used method for imaging the mantle conductivity as it has large sounding depth. However, the ocean induction effects can seriously impact geomagnetic data that can't be well corrected using conventional methods. Here, we present a novel three-dimensional inversion method for geomagnetic depth sounding to overcome the ocean induction effects by directly adopt the real earth surface conductivity into the inverse model. In this method, the unstructured tetrahedral grids are used to represent the model in multi-scale and the vector finite-element method is adopted to accurately compute the geomagnetic responses. The synthetic model tests show that the earth surface conductivity has serious effect on the inversion results, but it can be well suppressed by directly modeling it in the inverse model. We further invert the data from 128 geomagnetic stations around the world and obtain a more accurate new model of global mantle conductivity.

The Development of Polylactide Nanocomposites: A Review

Polylactide materials present a promising alternative to petroleum-based polymers due to their sustainability and biodegradability, although they have certain limitations in physical and mechanical properties for specific applications. The incorporation of nanoparticles, such as layered silicate (clay), carbon nanotubes, metal or metal oxide, cellulose nanowhiskers, can address these limitations by enhancing the thermal, mechanicals, barriers, and some other properties of polylactide. However, the distinct characteristics of these nanoparticles can affect the compatibility and processing of polylactide blends. In the polylactide nanocomposites, well-dispersed nanoparticles within the polylactide matrix result in excellent mechanical and thermal properties of the materials. Surface modification is required to improve compatibility and the crystallization process in the blended materials. This article reviews the development of polylactide nanocomposites and their applications. It discusses the general aspect of polylactides and nanomaterials as nanofillers, followed by the discussion of the processing and characterization of polylactide nanocomposites, including their applications. The final section summarizes and discusses the future challenges of polylactide nanocomposites concerning the future material’s requirements and economic considerations. As eco-friendly materials, polylactide nanocomposites offer significant potential to replace petroleum-based polymers.

Electrical and Optical Characterization of Atmospheric Pressure Plasmas for the Treatment of OPV Materials

In the last years, non-equilibrium cold plasma at atmospheric pressure have led to numerous opportunities for material treatment. Depending on the gas mixtures, the electrodes configurations, the electrical waveform used to generate the discharge, or the material, a wide range of surface properties can be created. Among the plethora of applications, the organic photovoltaic (OPV) community has recently explored the use of plasma [1]. Thanks to the versatility of the cold atmospheric pressure plasmas (CAPP), all the layers used in the OPV cells could be potentially treated and modified. The use of dry atmospheric pressure processes also opens the doors to fast treatments at reduced cost compared to low pressure [2].Possible CAPP configurations for the OPV include plasma jets and dielectric barrier discharges (DBD) in volume or surface [3]. Among the different use of plasma in OPV, surface cleaning has been largely studied. For example, the removal of organic contaminants from indium tin oxide (ITO) layer have successfully been achieved with all the aforementioned configurations as well as different gas mixtures such as N2, O2, or He [4–6]. Other interesting mechanisms, such as the passivation of the electron transport layer [7], the modification of the work function [8], or for the encapsulation of the whole OPV cells [9] have been also explored.Still, whatever the material, either the metallic electrodes, the semiconductive active layer, or the dielectric substrates, a fine control of the plasma properties is necessary to ensure the good reproducibility and the stability of the process. It is hence necessary to characterize the physical regime and clarify the chemical reactions suitable to assess the good operation of the process during the material treatment.This work focuses on the use of electrical measurements and optical emission spectroscopy (OES) to retrieve key parameters from the process, like the discharge regime (Townsend vs filamentary), the capacitances of the system, or the power dissipated during the treatment [10]. In this context, this work aims at characterizing different discharge regimes for the surface treatment of thin characteristic layers employed in OPV (i.e., ITO, fluorine doped tin oxide (FTO) and zinc oxide). The influence of different electrical signals (low frequency sinusoidal voltage vs nanopulse), as well as different configurations and dielectric materials are compared. In order to link and allow to use such measurement as monitoring tools for the treatment process of materials used in OPV cells, the treated surfaces are also analyzed by SEM and contact angle. The extracted quantities from the plasma diagnostics could hence be used as a predictive tool to forecast the final properties of the treated materials and improve the processes of material treatment in OPV.[1] Mariotti et al. https://doi.org/10.1002/ppap.201500187[2] Vida et al. https://doi.org/10.37904/nanocon.2019.8646[3] Homola et al. https://doi.org/10.1016/B978-0-323-89930-7.00001-7[4] Chiang et al. https://doi.org/10.1007/s11090-010-9237-4[5] Yi et al. https://doi.org/10.1016/j.surfcoat.2003.08.011[6] Hvojnik et al. https://doi.org/10.1016/j.mssp.2021.105850[7] Polydorou et al. https://doi.org/10.1039/C6TA03594A[8] Chaney et al. https://doi.org/10.1016/S0169-4332(01)00347-6[9] Juillard et al. https://doi.org/10.1002/admi.202000293[10] Pipa et al. https://doi.org/10.3390/atoms7010014

(Invited) Materials Manufacturing and Process Scale up for Energy Storage

The demand for energy storage devices is ever increasing with their applications to electrical vehicles and grid storage. To keep up the ever-growing battery manufacturing capacity, it is critical to develop novel processes that can produce materials and electrodes at scale at low cost and with high throughput and low environmental impact. This presentation will discuss multiple processes in material and electrode manufacturing from batch to continuous or roll-to-roll operation. Benefits and challenges of each process will be discussed.

Development of Organic Positive Electrodes for Rechargeable Aqueous Zinc-Ion Batteries for Stationary Energy Storage Systems

The rising concern towards the amount of anthropogenic carbon emissions and their effects on the environment has motivated the transition away from fossil fuels. The implementation of renewable energy sources has promoted the decarbonization of the power sector, but the variability of wind and solar energy necessitates the parallel deployment of high-performance energy storage infrastructure to ensure a reliable on-demand supply of green electricity to the grid. To this end, aqueous rechargeable zinc-ion batteries (ZIBs) are a promising new option for stationary energy storage owing to their high safety and low cost, when compared to established storage technologies like lithium-ion batteries. However, ZIBs are still limited by several technological challenges that hinder their uptake for commercial energy storage installations. In particular, the positive electrode materials, mostly comprised of metal oxides, are restraining the energy density and stability of the batteries and are yet under investigation. Low cost, long cycle life, and natural abundance are required properties of materials used in batteries for stationary energy storage. The search for materials with these properties has motivated the investigation of alternatives to metal oxides. One group of materials attracting considerable research attention is organic compounds which offer advantages like their natural abundance and high theoretical capacities. In this work, we developed an organic positive electrode for ZIBs using carbonyl groups as redox-active centers to provide energy storage capacity at round-trip energy efficiencies that are higher than the conventionally utilized manganese oxide electrodes. Furthermore, we investigated the effects of the conductive carbon additive on the deliverable capacity of the battery and elucidated the charge storage mechanism of this positive electrode material through detailed characterization. The results indicated that both Zn2+ and H+ are involved in the energy storage process of this organic electrode material. In addition to studying the energy storage process, degradation mechanisms were identified through nuclear magnetic resonance (NMR) and mass spectroscopy (MS). Both dissolution of the reduced form of the active material from the electrode and the formation of unwanted decomposition products are important contributors to the capacity fade of the battery. The technological and scientific insights provided in this presentation will thereby contribute towards the development of high-performance and naturally abundant electrode materials for the next generation of ZIBs to enable clean energy grid storage.

Rapid in-Situ Electrochemical Formation of Partially Disordered Spinel from Mn-Rich Disordered Rocksalt Cathodes

We present the development of an electrochemical formation method that enables rapid and in-situ formation of a partially disordered spinel phase from an initially disordered rocksalt (DRX) cathode. Recent studies on Mn-rich DRX materials have demonstrated the emergence of a spinel-like phase during cycling, resulting in improved capacity retention, energy density, and rate capability compared to materials which do not transform1,2,3. However, this transformation process typically requires weeks of cycling at relatively low rates, posing significant challenges for the commercialization of such materials.To gain a deeper understanding of this transformation process, we carry-out a systematic study to determine whether the formation process of these spinel-like materials can be accelerated through a precycling formation process. By employing a novel electrochemical approach to purposefully stimulate the transformation, we successfully reduce the time required from several weeks to as little as one day for Mn-rich DRX. Extended cycling and synchrotron X-ray diffraction confirm that these materials exhibit both equivalent performance and resulting structure to those obtained through conventional cycling over a much longer duration. Further characterization of this material using HAADF and 4-D STEM reveals the complex local structure of the spinel-like partial ordering. It is hoped that such a practical electrochemical formation method will allow for an acceleration of research on these earth-abundant and energy-dense materials. Li, L.; Lun, Z.; Chen, D.; Yue, Y.; Tong, W.; Chen, G.; Ceder, G.; Wang, C. Fluorination-Enhanced Surface Stability of Cation-Disordered Rocksalt Cathodes for Li-Ion Batteries. Adv Funct Mater 2021, 31 (25), 2101888. https://doi.org/10.1002/adfm.202101888.Ahn, J.; Giovine, R.; Wu, V. C.; Koirala, K. P.; Wang, C.; Clément, R. J.; Chen, G. Ultrahigh-Capacity Rocksalt Cathodes Enabled by Cycling-Activated Structural Changes. Adv. Energy Mater. 2023. https://doi.org/10.1002/aenm.202300221. Cai, Z.; Ouyang, B.; Hau, H.-M.; Chen, T.; Giovine, R.; Koirala, K. P.; Li, L.; Ji, H.; Ha, Y.; Sun, Y.; Huang, J.; Chen, Y.; Wu, V.; Yang, W.; Wang, C.; Clément, R. J.; Lun, Z.; Ceder, G. In Situ Formed Partially Disordered Phases as Earth-Abundant Mn-Rich Cathode Materials. Nat. Energy 2023, 1–10. https://doi.org/10.1038/s41560-023-01375-9.

Improving Electrical Conductivity of LiFePO4 through Advanced Synthesis and Multidoping Techniques

Extensive research has been conducted to enhance the electrical conductivity of LiFePO4. Several techniques, including doping with metal cations, synthesizing nanocrystalline grains, and carbon coating, have been employed [1]. Recent advances in material synthesis have revolutionized LiFePO4, such as depositing conductive carbon coatings on active material particles and exploring surface doping techniques. These advanced approaches have significantly improved the mass transfer rate [2]. High-capacity LiFePO4 materials close to the theoretical specific capacitance have been obtained.Efforts are currently underway to improve the electronic and ionic conductivity of LiFePO4 to enhance its efficiency. However, before it can be widely used, the material's low electronic conductivity and suboptimal performance in high-speed regimes must be overcome. Doping with supervalent cations is an effective method for narrowing the energy gap and increasing the electrical conductivity of LiFePO4 [3]. Additionally, the synthesis of nanocrystalline grains and the deposition of conductive carbon coatings on the particle surface contribute to an increase in mass transfer rate, removing critical performance limitations of LiFePO4. Reducing the size of LiFePO4 to the nanoscale has been identified as a strategic method to shorten the diffusion length of Li-ions and accelerate electron-conducting pathways during charging and discharging cycles, ultimately improving the overall performance of the material.This work compares the doping process of LiFePO4 cathode material using two methods: solid-phase synthesis in a planetary ball mill and spray pyrolysis in an inert gas atmosphere. The studies on the synthesis and modification of LiFePO4 have significant potential to overcome existing limitations and unlock its full potential for integration into high energy density batteries. The above multidoping methods enable the production of doped LiFePO4 materials with specific capacitance approaching theoretical values. Acknowledgments This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP19677233).

(Invited) Unraveling the PEC: Insight and Strategies for Addressing Materials Design By ML Support

Unlimited access to clean, sustainable and renewable source of energy seems to be a dream scenario, however with an assistance of ML (machine learning) support the experimental work which as a matter of fact reveals the right descriptors may gain a powerful tool allowing to omit a time consuming trials path. However, precise definition of descriptors will require an identification of the bottleneck materials parameters, features and processes, thus different architectures and working arrangements will be shown and discussed in this presentation in order to test their usfulness for prediction of novel and better arrangements for hydrogen and other carbon based solar fuels production. When a suitable material is identified, then there are numerous strategies to overcome potential bottlenecks, including doping, nanostructuring, surface modification, vacances optimisation or addition of co-catalysts, thus a game changer is a precise screening of possible predictors in order to identify the most performance determinant factor. Therfore, over 400 tailor-made for PEC reduction process samples based on the semiconductor oxides have been prepared and measured in order to bulid a pre-base for ML tests. In this presentation we will discuss the strengths and weaknesses of different architectures and working arrangements for hydrogen and carbon-based solar fuels production; different materials and working systems, their compositions, geometry, properties will be discussed in view of their impact on the final prediction.

Development of High-Performance LLZO Separators for Solid-State Batteries: Balancing Li Loss, Stability, and Morphology in a Tape Casting Process

Ceramic solid-state batteries (SSBs) are considered a viable alternative to lithium-ion batteries with liquid electrolytes, as they offer greater safety at the cell level. The Li7La3Zr2O12 garnet (LLZO) is a promising solid electrolyte for SSBs due to its stability with lithium metal anode and its good ionic conductivity of up to 2 mS cm-1. However, scalable and economically feasible techniques for producing LLZO-based batteries are required to make them competitive in the market.Tape casting is an industrially scalable process for producing customizable ceramic components. Successful implementation of this method requires a deep understanding of the transformation of the LLZO powder during the whole process chain, especially the effects of Li loss due to air and protic solvents interaction as well as Li evaporation during sintering.In this talk, a novel approach for fabricating thin LLZO ceramic separators by tape casting will be presented, in which lithium saltis used as a lithium mediator source in different process steps to optimize the separator properties. Using XRD, Raman spectroscopy, NMR spectroscopy, and SEM, we systematically investigate the effects of material composition and process conditions on the compositional and electrochemical performance of tape-cast LLZO separators in symmetric cells. This research provides important insights for optimizing the manufacturing process and enables the development of high-performance LLZO ceramic separators for all-solid-state batteries.

Preparation and corrosion resistance of β-Al2O3–MgAl2O4 multiphase materials for synthesising Li-ion battery cathode materials

The sagger, primarily composed of aluminum-silicon, serves as an essential vessel in the sintering process of ternary lithium battery anode materials (LiNixCoyMn1-x-yO2, LNCM). However, the acidic oxide SiO2 in the sagger material readily reacts with Li2O in the cathode material, forming substances such as LiAlO2 or LiAlSiO4, resulting in volume expansion, which makes the sagger spalled and damaged. In this study, β-Al2O3–MgAl2O4 multiphase materials with excellent alkali resistance were prepared using the high-temperature solid-state method. The effects of anhydrous sodium carbonate content and heat treatment temperature on the properties of the composites were investigated, and the thermal shock resistance of the specimens was evaluated by the water-rapid-cooling method, as well as the LNCM corrosion resistance of the specimens was evaluated by the static crucible method. The results showed that the overall performance of the specimens was the best at a anhydrous sodium carbonate content of 6 wt%, with a compressive strength of 57.50 MPa and a flexural strength of 42.49 MPa after firing at 1600 °C for 4 h. The strength retention of the specimens was 33.21 % after one thermal shock at a thermal shock temperature of 900 °C. The specimens showed excellent resistance to erosion as there were no obvious erosion traces on the surface of the specimens after undergoing five cycles of erosion.

DEVELOPMENT OF TEACHING MATERIALS BASED ON REALISTIC ALGEBRA AND MEASUREMENT MATERIALS

Students' understanding of mathematical concepts still needs to improve. This problem will spread to other subjects because mathematics is necessary for solving various problems. This research aims to determine the product development process for realistic teaching materials for mathematics, algebra material, and measurement and the feasibility of product development according to expert assessments and responses from potential users. This research is an RND with a 4-D development model which includes Define, Design, Develop, and Disseminate. The resulting product validator comprises three media, material, and discussion experts. Practitioner response testing was conducted on two 5th-grade teachers at Elementary School (SD) Muhammadiyah Sukonandi 2. The subjects for product testing were 5th-grade students at Elementary School (SD) Muhammadiyah Sukonandi 2. The instruments used in this research were questionnaires in the form of validation questionnaires, practitioner response questionnaires, and potential user responses. The assessment results from media experts scored 4.75 in the very good category, material experts scored 4.75 in the very good category, and language experts scored an average of 4.55 in the very good category. Practitioner response tests and user responses received very good responses.

General algorithm for characterization of donor-acceptor pair recombination processes in solid-state materials

Radiative recombination processes can occur in solid-state systems through the pairing of donor and acceptor defects of the lattice. Recently, donor-acceptor pairs (DAP) have been proposed as promising candidates for quantum applications, and their signature has been observed in emerging low-dimensional materials. Therefore, the identification of such processes is gaining interest and requires methods to efficiently and reliably characterize them. Here, we introduce a general algorithm to identify DAP processes starting from the experimental photoluminescence (PL) emission spectrum and basic material parameters, including the lattice structure and dielectric constant. The algorithm recognizes possible DAP transitions from the emission pattern in the spectrum and returns the characteristic energy of the DAP transition and the separation between the donor and acceptor sites. By testing the algorithm on the photoluminescence spectrum of hexagonal boron nitride (hBN), we show that our method is robust against experimental errors and adds new capabilities to the investigation toolbox of semiconductors and their optical properties.

Study on the influence of nano-silica substitution of reactive Si on the properties and hydration process of alkali-activated cementitious materials paste

Nano-silica (NS) is one of the most commonly used nanomaterials in alkali-activated materials (AAMs). Differing from other inactive nanoparticles, as an active Si source, the pozzolanic activity of NS has a significant effect on the hydration reaction and properties of alkali-activated materials. In this study, activated Si in the activator was replaced by NS to prepare alkali-activated slag/fly ash cementitious materials. The effects of different dispersion methods (dry-mix (MD), water dispersion (WD), and activator dispersion (AD)) of NS on the fluidity, rheological properties, and setting time of fresh pastes were investigated. Effects of NS and reactive Si in the activator on the hydration process of alkali-activated slag/fly ash paste were investigated using isothermal calorimetry and the Krstulović-Dabić hydration model. ICP-OES was utilized to study the changing behavior of the composition of the fresh paste pore solution during the hydration reaction. The results show that ions in the pore solution change continuously with the hydration time and eventually stabilize. The stabilized pore solution is mainly composed of OH- and Na+. Different NS dispersion methods have significant effects on paste workability, rheology, and setting time. Activator dispersion can elevate the content of active Si in the activator, causing changes in the hydration process of the paste, especially for the initial hydration period. NS has the most significant effect on the hydration process due to its pozzolanic activity compared to nucleation and filling effects. The Krstulovic-Dabic model can roughly simulate the hydration kinetics possessed of alkali-activated NS/slag/fly ash after entering the accelerated period.

Unraveling the Role of Li and Mg Substitution in Layered Sodium Oxide Cathodes for Sodium-Ion Batteries.

Substituting electrochemically active elements such as Li and Mg in P2-type layered sodium oxide is an effective strategy for developing competitive cathode materials for sodium-ion batteries. However, the lack of atomic-level understanding regarding the distribution of substitution positions complicates the comprehension of the roles of substituting atoms and the mechanism of sodium-ion intercalation. In this study, we identified the stable configurations of Na in Na0.75Ni0.3Mn0.7O2 and Na0.75Li0.15Mg0.05Ni0.1Mn0.7O2 materials using the site exclusion method. Through simulating the complete charging process for both materials, the structure evolution of the cathodes during the cycling and the impact of the partial substitution of Ni elements by Li and Mg atoms were comprehensively elucidated. Our findings revealed that Mg atoms effectively regulate the distribution of forces within the materials, essentially serving as supportive pillars within the cathode. Meanwhile, Li atoms efficiently mitigated electron localization, consequently diminishing volume fluctuations during the charging process. More importantly, the substitution with Li and Mg atoms could synergistically reduce the interaction between transition metals and sodium ions, thereby reducing the diffusion energy barrier of Na ions. This study not only enhances the comprehension of substituted metal atoms in P2 layered oxides but also offers new insights for the development of sodium-ion cathode materials.

Three-dimensional solidification modeling of various materials using the lattice Boltzmann method with an explicit enthalpy equation.

Based on the mesoscopic scale, the lattice Boltzmann method (LBM) with an enthalpy-based model represented in the form of distribution functions is widely used in the liquid-solid phase transition process of energy storage materials due to its direct and relatively accurate characterization of the presence of latent heat of solidification. However, since the enthalpy distribution function itself contains the physical properties of the material, these properties are transferred along with the enthalpy distribution function during the streaming process. This leads to deviations between the enthalpy-based model when simulating the phase transition process of different materials mixed and the actual process. To address this issue, in this paper, we construct an enthalpy-based model for different types of materials. For multiple materials, various forms of enthalpy distribution functions are employed. This method still uses the form of enthalpy distribution functions for collisions and streaming processes among the same type of substance, while for heat transfer between different materials, it avoids the direct transfer of enthalpy distribution functions and instead applies a source term to the enthalpy distribution functions, characterizing the heat transfer between different materials through the energy change before and after mixing based on the temperature. To verify the accuracy of the method proposed in this paper, a detailed solidification model for two different materials is constructed using the example of water droplets solidifying in air, and the results are compared with experimental outcomes. The results of the simulation show that the model constructed in this paper is largely in line with the actual process.