Search Results (312)

In this work, the characteristic temperatures (solidus and liquidus) of selected lead blast furnace slags were investigated using in situ high-temperature optical microscopy. The effects of the basicity of the slag (CaO/SiO₂), the Fe/SiO₂ ratio, and the Zn content were investigated. The deformation temperature associated with the rounding of the sample edges and the temperature at which 75% of the sample height decreases were experimentally considered as the solidus and liquidus temperatures, respectively. The pseudoternary phase diagrams CaO-SiO₂-Fe_0.63Zn_0.37O and FeO-Ca_0.54Si_0.46O_1.46-ZnO were calculated, along with the crystallization curves, using the thermodynamic software FactSage to estimate the characteristic temperatures and phase evolution during the cooling of the slag. The difference between the calculated and experimental solidus and liquidus temperatures was about 70 °C. The results of XRD, SEM, and DSC analysis at high temperatures showed that spinel (ZnFe₂O₄), melilite (Ca₂ZnSi₂O₇), and andradite (Ca₃Fe₂Si₃O₁₂) were the base crystals for all slag samples. The liquidus temperature increases with decreasing slag basicity (CaO/SiO₂), while the liquidus temperature increases with increasing Fe/SiO₂ ratio or Zn content. Full article

The liquidus and solidus temperatures, the initial temperature of the solidification of binary eutectics, and the partition ratios of the solid solution at the Al corner of the ternary eutectic-type Al-Si-Cu alloy system were calculated using the thermodynamically based ESTPHAD method. It is shown that these data can be calculated from the liquidus and solidus data of the two binary equilibrium phase diagrams (first estimation), the binary phase diagram and the eutectic valleys in the ternary system (second estimation), as well as the binary phase diagram, the eutectic valleys, and one (third estimation) and more (fourth estimation) liquidus and solidus temperatures of the ternary equilibrium phase diagram with varying precisions. A database calculated with Thermo-Calc software (version 4.1.0.4995), was used for the calculations. Full article

The design of novel high-strength (HS), high-electrical-conductivity (HC) and high-thermostability (HT) aluminum alloys is presented utilizing recycled automotive aluminum twitch for cable conductor applications. Calculation of phase diagrams (CALPHAD)-based tools are employed for the design, with key objectives being the enhancement of electrical conductivity through the complete gettering of impurity elements and the optimization of precipitation strengthening through the promotion of Q phase and the suppression of Si phase. The experimental data suggests that thermodynamic equilibrium conditions have not been reached yet under the tested annealing conditions, and models show that Si has the largest impact on electrical resistivity sensitivity. Full article

High-nitrogen austenitic stainless steels (HNASS) require compositional strategies that simultaneously maximize corrosion resistance and microstructural stability while suppressing delta (δ) ferrite and deleterious precipitates. Here, an explainable multi-objective design workflow is developed that couples thermodynamic descriptors from the Calculation of Phase Diagrams (CALPHAD) approach—using both equilibrium and Scheil solidification calculations—with machine learning surrogate models, random forest (RF) and Extreme Gradient Boosting (XGBoost), trained on 60,480 compositions in the Fe–C–N–Cr–Mn–Mo–Ni–Si space. The physics-informed feature set comprises phase fractions; transformation and precipitation temperatures for δ-ferrite, chromium nitride (Cr₂N), sigma (σ) phase and M₂₃C₆ carbides; liquidus and solidus temperatures; and the pitting-resistance equivalent number (PREN). The RF model achieves consistently low prediction errors, with a PREN root-mean-square error (RMSE) of ≈0.004, and exhibits strong generalization. Shapley additive explanations (SHAP) reveal metallurgically consistent trends: increasing nitrogen (N) suppresses δ-ferrite and promotes Cr₂N; carbon (C) promotes M₂₃C₆; molybdenum (Mo) promotes the σ-phase; and C and silicon (Si) widen the freezing range. Using the trained surrogate as the objective evaluator, the non-dominated sorting genetic algorithm III (NSGA-III) builds Pareto fronts that minimize the δ-ferrite range, Cr₂N, σ-phase, M₂₃C₆ and the freezing range (ΔT) while maximizing PREN. The Technique for Order Preference by Similarity to Ideal Solution (TOPSIS) is then applied to rank the Pareto-optimal candidates and to select compositions that combine elevated PREN with controlled precipitation windows. This workflow is efficient, reproducible and interpretable and provides actionable composition candidates together with a transferable methodology for data-driven stainless steel design. Full article

Refractory gold and silver ores present significant challenges because precious metals are encapsulated within sulfide matrices, severely limiting extraction by conventional cyanidation. In this study, a pyritic concentrate from the Bacis Mine (Durango, Mexico) was characterized and subjected to two oxidative pretreatments—roasting and alkaline pressure oxidation—before cyanidation. X-ray diffraction confirmed pyrite to be the dominant phase, with quartz and minor carbonates contributing to the material’s refractory character. Roasting at 550 °C achieved gold and silver extraction of 80% and 70%, respectively, which improved to 89% Au and 74% Ag with the addition of hydrogen peroxide. In contrast, alkaline pressure oxidation at 150 °C and 1 MPa O₂ yielded the highest extraction of 92% for Au and 76% for Ag at 1 h. Thermodynamic analysis using the Fe–S Pourbaix diagram at 80 °C supported these experimental results, showing the destabilization of FeS₂ under oxidizing and moderately alkaline conditions. Overall, this study demonstrates that alkaline pressure oxidation is a technically efficient and environmentally favorable pretreatment for refractory gold ores. Full article

The excellent thermal performance, quiet operation, and fuel flexibility of free-piston Stirling machines enable their broad application potential in sectors such as aerospace, distributed power generation, and industrial waste heat utilization. The impact of structural parameters on the output characteristics of the free-piston Stirling engine was investigated using a parametric MATLAB model based on an isothermal thermodynamic approach. Parameters such as the dead volume ratios (χ_H, χ_K, χ_R), temperature ratio τ, sweep volume ratio k, piston phase angle a_dr, and minimum pressure angle θ were evaluated for their effects on the dimensionless power Z. The results indicate that the dead volume ratio in the cold space χ_K has the most significant influence on system performance, followed by the hot space χ_H, while the regenerator χ_R exhibits a comparatively weaker effect. All three parameters demonstrate the existence of optimal design intervals. The dimensionless power Z decreases monotonically with increasing dead volume ratio. Moreover, this decline is intensified at higher temperature ratios τ, indicating that the influence of dead volume becomes more significant under larger τ values. The interaction between these parameters can be described by $Z=0.0037{\tau }^2-0.0045\tau +0.0021$. An excessively large sweep volume ratio k tends to degrade the system’s output performance. An empirical correlation between k and the dimensionless power can be established as follows $Z=1.53(1-e^{-3.37k})+0.01$. A moderate increase in the piston phase angle a_dr and a reduction in the minimum pressure angle θ contribute to improved system performance by enlarging the p-v diagram area and enhancing the utilization of gas expansion. The relationship between a_dr and the dimensionless power Z follows a linear trend, expressed as $Z=0.341a_{dr}-0.2104$. A well-defined functional relationship exists between the minimum pressure angle θ and the dimensionless power output Z, which can be expressed as $Z=2.18\times {10}^{-4}{\theta }^2-0.0261\theta +0.7065$. A coupling regulation mechanism and design strategy have been developed to facilitate the coordinated optimization of multiple parameters in free-piston Stirling engines, which delivers theoretical guidance that is expected to support the engineering implementation of next-generation, high-performance Stirling technologies. Full article

We review the recent progress in Monte Carlo simulations of dense two-color QCD (QC₂D), focusing on the phase diagram, the equation of state, and the sound velocity in the low-temperature regime. In three-color QCD at finite density, especially at low temperatures, the notorious sign problem makes lattice Monte Carlo simulations intractable. In contrast, QC₂D is free from this issue due to the pseudoreality of the quark representation. Recent independent lattice studies have revealed unexpected phenomena through first-principles calculations of the phase structure and thermodynamics. A particularly notable finding is that the sound velocity exceeds the so-called conformal (holography) bound, $c_s^2/c^2\le 1/3$, which had not been observed in QCD-like theories at finite temperature. In this review, we focus primarily on results from a series of works by our group, along with related studies in dense QC₂D and three-color QCD with isospin chemical potential. We discuss the possibility and physical implications of conformal bound violation even for three-color dense QCD, together with insights from effective model analyses and recent observations of neutron stars. Full article

CaO-Al₂O₃-Ce₂O₃ is a potential new-type basic metallurgical slag system for rare earth steel. To investigate the effects of CaF₂ on the melting point and equilibrium phase types of this slag system, the phase equilibrium relationships and extent of the liquid phase region of CaO-Al₂O₃-Ce₂O₃-CaF₂ slag system at 1300 °C, 1400 °C, and 1500 °C in C/CO were determined by the high-temperature phase equilibrium experiment, Scanning Electron Microscope-Energy Dispersive X-ray Spectrometer (SEM-EDX) and X-ray Diffraction (XRD), and the isothermal phase diagram was plotted. The experimental results show that within the composition range in this study, the slag system has five, seven, and six liquid–solid equilibrium coexistence regions at 1300 °C, 1400 °C, and 1500 °C. The involved multiphase equilibrium regions include five two-phase regions (i.e., Liquid + CaO, Liquid + CaO·2Al₂O₃, Liquid + 2CaO·Al₂O₃·Ce₂O₃, Liquid + 2CaO·3Al₂O₃·Ce₂O₃, Liquid + 11CaO·7Al₂O₃·CaF₂), 4 three-phase regions (i.e., Liquid + CaO + 2CaO·Al₂O₃·Ce₂O₃, Liquid + 11CaO·7Al₂O₃·CaF₂ + 2CaO·Al₂O₃·Ce₂O₃, Liquid + CaO·2Al₂O₃ + 2CaO·3Al₂O₃·Ce₂O₃, Liquid + 11CaO·7Al₂O₃·CaF₂ + 2CaO·3Al₂O₃·Ce₂O₃), and 1 four-phase region (i.e., Liquid + CaO + 11CaO·7Al₂O₃·CaF₂ + 2CaO·Al₂O₃·Ce₂O₃). Meanwhile, based on liquid phase compositions under liquid–solid multiphase equilibrium, the slag system’s liquid phase ranges at the experimental temperatures were determined as follows: at 1300 °C: w(CaO)/w(Al₂O₃) = 0.42~0.92, w(Ce₂O₃) = 1.63%~8.02%, w(CaF₂) = 9.17%~21.46%; 1400 °C: 0.28~1.18, 0.9%~12.62%, 1.04%~23.34%, respectively; 1500 °C: 0.23~1.21, 0~14.42%, 0~26.32%, respectively. Full article

The thermal transformation mechanism of pyrite in coal, which governs sulfur emissions and ash deposition, remains highly controversial. There are significant discrepancies in reported activation energies (E_a) (60–310 kJ/mol) and conflicting reaction pathways. To resolve these long-standing controversies, this study proposes a competition-coupling mechanism: pyrolysis and oxidation compete under local O₂ and temperature gradients, while coupling through microstructural evolution. Specifically, pyrolysis generates a porous Fe_1−XS that facilitates oxidation, which in turn can form a passivating oxide/sulfate layer that promotes further pyrolysis. This mechanism reconciles longstanding kinetic controversies by showing that the apparent activation energy is not a fixed value but instead a dynamic parameter, shifting along a continuous curve that bridges pyrolysis and oxidation-dominated regimes. Furthermore, we construct a unified phase diagram by incorporating the competition-coupling mechanism into classical thermodynamic equilibria. This diagram uses the molar ratio FeS₂/(FeS₂ + O₂) and temperature to categorize the transformation process into four distinct regions—pyrolysis-dominated, competition-coupling, oxidation-dominated, and melt-dominated. The key contribution of this work lies in the diagram which offers a practical framework for optimizing combustion and roasting systems, allowing for improved control over sulfur emissions and ash-related issues such as slagging and fouling. Full article

Eight diffusion couples were fabricated to systematically investigate the composition-dependent interdiffusion behavior in hcp Dy-Y, Dy-Nd, Sm-Nd, and Sm-Tb binary alloys. The interdiffusion coefficients were determined at two representative temperatures using the Sauer–Freise method based on concentration–distance profiles measured by electron probe microanalysis (EPMA). These experimentally obtained diffusivities, together with available thermodynamic data, were subsequently employed to assess the atomic mobilities of each system by means of the CALTPP (CALculation of Thermo Physical Properties) program within the CALPHAD (CALculation of PHAse Diagrams) framework. The optimized mobility parameters provide a reliable description of the diffusion behavior in all investigated alloys. This reliability is confirmed by the close agreement between the calculated and experimentally measured interdiffusion coefficients, as well as by the strong consistency between the model-predicted and experimental concentration profiles. The present work thus establishes the first set of critically evaluated atomic mobility parameters for these hcp rare-earth binary systems. These results fill an important gap in the kinetic database of rare-earth alloys and lay a robust foundation for future multi-component CALPHAD-based simulations, thereby supporting the design and optimization of advanced rare-earth permanent magnets with improved coercivity and thermal stability. Full article

Background/objectives: Pharmaceutical cocrystals have emerged as a promising strategy to enhance the solubility and bioavailability of poorly water-soluble drugs. Indomethacin (IND), classified as a Biopharmaceutics Classification System (BCS) Class II drug, exhibits low solubility but high permeability. This study aims to develop a synthesis method, evaluate cocrystal solubility/stability and the physicochemical properties of the pure components, and describe cocrystal solubility using a mathematical model. Methods: Cocrystals were synthesized via solvent evaporation, using ethanol, methanol, and ethyl acetate. The pure components, IND and benzoic acid (AcBz) were dissolved in each solvent and maintained in a thermostabilizer for 24 h. Cocrystal formation was confirmed by UV-V spectroscopy, differential scanning calorimetry (DSC), and infrared (IR) spectroscopy. Results: The results showed that the solubility of the cocrystals decreased with increasing benzoic acid concentration. Mathematical modelling revealed that solubility can be expressed as the product of the solubilities of the individual components and the stability constant of the solution complex. Among the solvents tested, ethanol exhibited the highest solubility and equilibrium constant (K_eq) for IND–AcBz cocrystals, suggesting a greater molecular affinity and enhanced cocrystal formation. Conclusions: These findings demonstrate that the formation of the novel INDAcBz cocrystal significantly enhances Indomethacin solubility and thermodynamic stability. These results validate benzoic acid as an effective coformer and establish phase solubility diagrams (PSD) as predictive tools for rational cocrystal design, supporting the future development of optimized pharmaceutical formulations. Full article

One of the main goals of the Compressed Baryonic Matter (CBM) experiment at the Facility for Antiproton and Ion Research (FAIR) is to investigate the properties of strongly interacting matter under high baryon densities and explore the QCD phase diagram. Fluctuations of conserved quantities like baryon number, electric charge, and strangeness are key probes for phase transitions and critical behavior, as are connected to thermodynamic susceptibilities predicted by lattice QCD calculations. In this paper, we report on up-to-the-fourth-order cumulants of (net-)proton number distributions in gold–gold ion collisions at the nucleon–nucleon center of mass energies $\sqrt{s_{NN}}$ = 3.5–19.6 GeV using the Parton–Hadron-Quantum-Molecular Dynamics (PHQMD) model. Protons and anti-protons are selected at midrapidity ($\left|y\right|$ < 0.5) within a transverse momentum range 0.4 $<p_T<$ 2.0 GeV/c of STAR experiment and 1.08 $<y<$ 2.08 and 0.4 $<p_T<$ 2.0 GeV/c of CBM acceptances. The results obtained from the PHQMD model are compared with the existing experimental data to undersatand potential signatures of critical behavior and to probe the vicinity of the critical end point in the CBM energy range. The results obtained here with the PHQMD calculations for $\kappa {\sigma }^2$ (the distribution kurtosis times variance squared) are consistent with the overall trend of the measurement results for the most central (0–5% centrality) collisions, although the calculations somewhat overestimate the experimental values. Full article

According to the production process requirements of oriented silicon steel in a certain steel mill, optimization of the slag composition ratio is studied through thermodynamic calculations. The CaO-SiO₂-Al₂O₃-FeO-MgO slag system is studied using FactSage thermodynamic software (FactSage 8.1), and a slag optimization plan is proposed based on industrial experiments involving changes in the composition ratio of the slag, calculation and analysis of the melting characteristics of RH refining slag, further verification through orthogonal experiments, and observations of the slag state, temperature, and composition relationship through phase diagrams. This study provides theoretical guidance for finding a suitable slag composition ratio based on the influence of slag on dissolved aluminum in steel liquid. Research has shown that, combined with thermodynamic analysis, slag melting characteristics, component content calculations, and industrial experiments, the range of RH refining slag composition suitable for production in this steel mill is slag in the range of 1.3~1.5 alkalinity, 25~30% Al₂O₃, 5~6% MgO, and 1–2% FeO. Full article

Objectives: The current work aimed to formulate and optimize a self-emulsifying microemulsion drug delivery system (SEME) for acemetacin (ACM) to increase ACM’s aqueous solubility, improve oral bioavailability, and reduce gastrointestinal complications. Methods: Screening of components capable of enhancing ACM solubility was performed. Pseudo-ternary phase diagrams were performed to choose the optimal formulation ratio. The ACM-SEME formulation’s composition was optimized using D-optimal design. Oil, S_mix, and water percentages were used as independent variables, while globule size, polydispersity index, ACM content, and in vitro ACM release after 90 min were used as dependent variables. Also, thermodynamic stability and transmittance percentage tests were studied. Zeta potential was assessed for the optimized ACM-SEME formulation, which was then subjected to spray drying. The dried ACM-SEME was characterized using field-emission scanning electron microscope, Fourier-transform infrared spectroscopy, X-ray diffraction, and differential scanning calorimetry. The dried ACM-SEME formulation was filled into hard gelatin capsules and coated with Eudragit L100 to achieve pH-dependent release. Results: The antinociceptive activity of ACM-SEME was evaluated in vivo using Eddy’s hot plate test in rats, revealing a significant prolongation of the noxious time threshold compared to control groups. Ex vivo permeation studies across rat intestinal tissue confirmed the enhanced permeation potential of the ACM-SEME. Conclusions: It was concluded that the developed ACM-SEME system demonstrated improved physicochemical properties, enhanced release behavior, and superior therapeutic performance, highlighting its potential as a safer and more effective oral delivery platform for ACM. Full article

Alloys from the Ag-Ti system are extremely promising and offer the possibility of versatile applications owing to their attractive properties. However, due to the experimental difficulties caused, among others, by the significant difference in melting points of the components, most of the information on the thermodynamic properties available in the literature has been obtained by computer methods. Therefore, the main aim of this work is to extend the current knowledge about the experimentally determined thermodynamic properties of selected alloys from the Ag-Ti system. Within the scope of this work, calorimetric studies were carried out using Differential Scanning Calorimetry (DSC) and high-temperature drop calorimetry measurements. The first of the aforementioned methods was used to determine the characteristic temperature of the Ag_0.43Ti_0.57 alloy synthesized by mechanical alloying. Using titanium hydride instead of titanium for the preparation of alloys from the Ag-Ti system has not yet been reported in the literature. This paper presents a complete structural characterization (SEM, XRD studies) of the above alloy produced by this method. The second technique was applied to ascertain the mixing enthalpy change in the alloys in the composition range between x_Ti = 0.02–0.226, and for the measurements of the formation enthalpy of the AgTi intermetallic phase. Based on the calorimetric results obtained in this study, along with the relevant thermodynamic data from the literature, the Ag-Ti phase diagram was reoptimized. Full article