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FEASST is an open-source Monte Carlo software package for particle-based simulations. This software, which was released in 2017, has been used to study phase equilibrium, self-assembly, aggregation or gelation in biological materials, colloids, polymers, ionic liquids, and adsorption in porous networks. We highlight some of the unique features available in FEASST, such as flat-histogram grand canonical ensemble, Gibbs ensemble, and Mayer-sampling simulations with support for anisotropic models and parallelization with flat-histogram and prefetching. We also discuss how the challenges of supporting a variety of Monte Carlo algorithms were overcome by an object-oriented design. This also allows others to extend classes, which improves software interoperability, as inspired by LAMMPS classes and user packages. This article describes version 0.25.1 with benchmarks, compilation instructions, and introductory tutorials for running, restarting, and testing simulations, user guidelines, software design strategies, alternative interfaces, and the test-driven development strategy. [ABSTRACT FROM AUTHOR]

By employing non-equilibrium molecular dynamics (NEMD) simulations and time-dependent Ginzburg–Landau (TDGL) theory for solidification kinetics [Cryst. Growth Des. 20, 7862 (2020)], we predict the kinetic coefficients of FCC(100) crystal–melt interface (CMI) of soft-spheres modeled with an inverse-sixth-power repulsive potential. The collective dynamics of the local interfacial liquid phase at the equilibrium FCC(100) CMIs are calculated based on a recently proposed algorithm [J. Chem. Phys. 157, 084 709 (2022)] and are employed as the resulting parameter that eliminates the discrepancy between the predictions of the kinetic coefficient using the NEMD simulations and the TDGL solidification theory. A speedup of the two modes of the interfacial liquid collective dynamics (at wavenumbers equal to the principal and the secondary reciprocal lattice vector of the grown crystal) is observed. With the insights provided by the quantitative predictive theory, the variation of the solidification kinetic coefficient along the crystal–melt coexistence boundary is discussed. The combined methodology (simulation and theory) presented in this study could be further applied to investigate the role of the inter-atomic potential (e.g., softness parameter s = 1/n of the inverse-power repulsive potential) in the kinetic coefficient. [ABSTRACT FROM AUTHOR]

Thin-film confinement of self-assembling block polymers results in materials with myriad potential applications—including membranes and optical devices—and provides design parameters for altering phase behavior that are not available in the bulk, namely, film thickness and preferential wetting. However, most research has been limited to lamella- and cylinder-forming polymers; three-dimensional phases, such as double gyroid (DG), have been observed in thin films, but their phase behavior under confinement is not yet well understood. We use self-consistent field theory to predict the equilibrium morphology of bulk-gyroid-forming AB diblock polymers under thin-film confinement. Phase diagrams reveal that the (211) orientation of DG, often observed in experiments, is stable between nonpreferential boundaries at thicknesses as small as 1.2 times the bulk DG lattice parameter. The (001) orientation is stable between modestly B-preferential boundaries, where B is the majority block, while a different (211)-oriented termination plane is stabilized by strongly B-preferential boundaries, neither of which has been observed experimentally. We then describe two particularly important phenomena for explaining the phase behavior of DG thin films at low film thicknesses. The first is "constructive interference," which arises when distortions due to the top and bottom boundaries overlap and is significant for certain DG orientations. The second is a symmetry-dependent, in-plane unit-cell distortion that arises because the distorted morphology near the boundary has a different preferred unit-cell size and shape than the bulk. These results provide a thermodynamic portrait of the phase behavior of DG thin films. [ABSTRACT FROM AUTHOR]

The phase separation of protein and RNA mixtures underpins the assembly and regulation of numerous membraneless organelles in cells. The ubiquity of protein–RNA condensates in cellular regulatory processes is in part due to their sensitivity to RNA concentration, which affects their physical properties and stability. Recent experiments with poly-cationic peptide–RNA mixtures have revealed closed-loop phase diagrams featuring lower and upper critical solution temperatures. These diagrams indicate reentrant phase transitions shaped by biomolecular interactions and entropic forces such as solvent and ion reorganization. We employed atomistic simulations to study mixtures with various RNA–polylysine stoichiometries and temperatures to elucidate the microscopic driving forces behind reentrant phase transitions in protein–RNA mixtures. Our findings reveal an intricate interplay between hydration, ion condensation, and specific RNA–polylysine hydrogen bonding, resulting in distinct stoichiometry-dependent phase equilibria governing stabilities and structures of the condensate phase. Our simulations show that reentrant transitions are accompanied by desolvation around the phosphate groups of RNA, with increased contacts between phosphate and lysine side chains. In RNA-rich systems at lower temperatures, RNA molecules can form an extensive pi-stacking and hydrogen bond network, leading to percolation. In protein-rich systems, no such percolation-induced transitions are observed. Furthermore, we assessed the performance of three prominent water force fields—Optimal Point Charge (OPC), TIP4P-2005, and TIP4P-D—in capturing reentrant phase transitions. OPC provided a superior balance of interactions, enabling effective capture of reentrant transitions and accurate characterization of changes in solvent reorganization. This study offers atomistic insights into the nature of reentrant phase transitions using simple model peptide and nucleotide mixtures. We believe that our results are broadly applicable to larger classes of peptide–RNA mixtures exhibiting reentrant phase transitions. [ABSTRACT FROM AUTHOR]

Liquid–liquid phase separation in biology has recently been shown to play a major role in the spatial control of biomolecular components within the cell. However, as they are phase transitions, these processes also display nontrivial dynamics. A model phase-separating system of DNA nanostars provides unique access to nucleation physics in a biomolecular context, as phase separation is driven near room temperature by highly thermo-responsive DNA hybridization and at modest DNA concentrations. By measuring the delay time for phase-separated droplets to appear, we demonstrate that the dynamics of DNA nanostar phase separation reflect that of a metastable binary mixture of patchy particles. For sufficiently deep temperature quenches, droplets undergo spinodal decomposition and grow spontaneously, driven by Brownian motion and coalescence of phase-separated droplets, as confirmed by comparing experimental measurements to particle-based simulations. Near the coexistence boundary, droplet growth slows substantially, indicative of a nucleation process. The temperature dependence of droplet appearance times can be predicted by a classical nucleation picture with mean field exponents and demonstrates that a theory previously used to predict equilibrium phase diagrams can also distinguish spinodal and nucleation dynamical regimes. These dynamical principles are relevant to behaviors associated with liquid–liquid phase separating systems, such as their spatial patterning, reaction coupling, and biological function. [ABSTRACT FROM AUTHOR]

The isothermal compressibility (i.e., related to the asymptotic number variance) of equilibrium liquid water as a function of temperature is minimal under near-ambient conditions. This anomalous non-monotonic temperature dependence is due to a balance between thermal fluctuations and the formation of tetrahedral hydrogen-bond networks. Since tetrahedrality is a many-body property, it will also influence the higher-order moments of density fluctuations, including the skewness and kurtosis. To gain a more complete picture, we examine these higher-order moments that encapsulate many-body correlations using a recently developed, advanced platform for local density fluctuations. We study an extensive set of simulated phases of water across a range of temperatures (80–1600 K) with various degrees of tetrahedrality, including ice phases, equilibrium liquid water, supercritical water, and disordered nonequilibrium quenches. We find clear signatures of tetrahedrality in the higher-order moments, including the skewness and excess kurtosis, which scale for all cases with the degree of tetrahedrality. More importantly, this scaling behavior leads to non-monotonic temperature dependencies in the higher-order moments for both equilibrium and non-equilibrium phases. Specifically, under near-ambient conditions, the higher-order moments vanish most rapidly for large length scales, and the distribution quickly converges to a Gaussian in our metric. However, under non-ambient conditions, higher-order moments vanish more slowly and hence become more relevant, especially for improving information-theoretic approximations of hydrophobic solubility. The temperature non-monotonicity that we observe in the full distribution across length scales could shed light on water's nested anomalies, i.e., reveal new links between structural, dynamic, and thermodynamic anomalies. [ABSTRACT FROM AUTHOR]

O and Nb are two representative alloying elements of Ti to form high-temperature and corrosion resistance α Ti alloys. The investigation on the thermodynamic characteristics of α Ti–O and Ti–Nb has attracted much attention in recent years. However, in this regard, a satisfied experimental technique or modeling scheme is still yet to be developed due to the appearance of a variety of oxides in Ti–O and the mechanical instability present in Ti–Nb. Herein, we combined first-principles calculations with the cluster expansion method to investigate the ground-state characteristics for α Ti–O and α Ti–Nb systems. The atomic bonding interactions in these two systems were first revealed based on the calculated electronic structures. Afterward, the Debye–Grüneisen model and Monte Carlo simulations were employed together to investigate the thermodynamic properties of α phases in these two systems, and the effect of vibrational entropy on the order–disorder transition temperatures of the phases in α Ti–O system was first examined. A good agreement with experimentally reported phase boundaries is obtained in the Ti–Nb system by handling the mechanical instabilities introduced by the highly distorted structures. In addition, the cluster expansion coefficients for the Ti–O and Ti–Nb system offer a good starting point to investigate the phase equilibrium in Ti–Nb–O ternary alloy. We also believe the insights provided here would be helpful for those who would like to seek an efficient scheme they are confident with to investigate the phase thermodynamic properties of other hcp Ti-based alloys. [ABSTRACT FROM AUTHOR]

In recent years, much attention has been devoted to understanding the pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways of transition involving non-equilibrium, non-diffusive amorphous (glassy) phases still remain poorly understood. In this work, we have employed computer simulations, persistence homology (a tool rooted in topological data analysis), and machine learning to probe the microscopic pathway of pressure-induced non-equilibrium transition between the low- and high-density amorphous (LDA and HDA, respectively) ice phases of the TIP4P/2005 and ST2 water models. Using persistence homology and machine learning, we introduced a new order parameter that unambiguously identifies the LDA- and HDA-like local environments. The LDA phase transitions continuously and collectively into the corresponding HDA phase via a pre-ordered intermediate phase during the isothermal compression. The local order parameter susceptibilities show a maximum near the transition pressure (P*)—suggesting maximum structural heterogeneities near P*. The HDA-like clusters are structurally ramified and spatially delocalized inside the LDA phase near the transition pressure. We also found manifestations of the first-order low-density to high-density liquid transition in the sharpness of the order parameter change during the LDA to HDA transition. We further investigated the (geometrical) structures and topologies of the LDA and HDA ices formed via different protocols and also studied the dependence of the (microscopic) pathway of phase transition on the protocol followed to prepare the initial LDA phase. Finally, the method adopted here to study the phase transition pathways is not restricted to the system under consideration and provides a robust way of probing phase transition pathways involving any two condensed phases at both equilibrium and out-of-equilibrium conditions. [ABSTRACT FROM AUTHOR]

Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ direct coexistence simulations to study finite-size effects in the determination of the three-phase equilibrium temperature (T3) for methane hydrates. Two popular water models, TIP4P/Ice and TIP4P/2005, are employed, exploring various system sizes by varying the number of molecules in the hydrate, liquid, and gas phases. The results reveal that finite-size effects play a crucial role in determining T3. The study includes nine configurations with varying system sizes, demonstrating that smaller systems, particularly those leading to stoichiometric conditions and bubble formation, may yield inaccurate T3 values. The emergence of methane bubbles within the liquid phase, observed in smaller configurations, significantly influences the behavior of the system and can lead to erroneous temperature estimations. Our findings reveal finite-size effects on the calculation of T3 by direct coexistence simulations and clarify the system size convergence for both models, shedding light on discrepancies found in the literature. The results contribute to a deeper understanding of the phase equilibrium of gas hydrates and offer valuable information for future research in this field. [ABSTRACT FROM AUTHOR]

The crystallization process of methane hydrates in a confined geometry resembling seabed porous silica sedimentary conditions has been studied using molecular dynamics simulations. With this objective in mind, a fully atomistic quartz silica slit pore has been designed, and the temperature stability of a methane hydrate crystalline seed in the presence of water and guest molecule methane has been analyzed. NaCl ion pairs have been added in different concentrations, simulating salinity conditions up to values higher than average oceanic conditions. The structure obtained when the hydrate crystallizes inside the pore is discussed, paying special attention to the presence of ionic doping inside the hydrate and the subsequent induced structural distortion. The shift in the hydrate stability conditions due to the increasing water salinity is discussed and compared with the case of unconfined hydrate, concluding that the influence of the confinement geometry and pore hydrophilicity produces a larger deviation in the confined hydrate phase equilibria. [ABSTRACT FROM AUTHOR]

This study reviews available van der Waals- and Platteeuw-based hydrate models considering multiple occupancy of cavities. Small guest molecules, such as hydrogen and nitrogen, are known to occupy lattice cavities multiple times. This phenomenon has a significant impact on hydrate stability and thermodynamic properties of the hydrate phase. The objective of this work is to provide a comprehensive overview and required correlations for the implementation of a computationally sufficient cluster model that considers up to five guest molecules per cavity. Two methodologies for cluster size estimation are evaluated by existing nitrogen hydrate models showing accurate results for phase equilibria calculations. Furthermore, a preliminary hydrogen hydrate model is introduced and compared with the results of other theoretical studies, indicating that double occupancy of small sII cavities is improbable and four-molecule clusters are predominant in large sII cavities for pressures above 300 MPa. This work lays the foundation for further exploration and optimization of hydrate-based technologies for small guest molecules, e.g., storage and transportation, emphasizing their role in the future landscape of sustainable energy solutions. [ABSTRACT FROM AUTHOR]

This study investigates the stability of chiral-molecule solution phases, with a specific focus on amino acids. The model framework is based on a two-dimensional square lattice model, where individual sites may be occupied by oriented chiral molecules or structureless solvent particles. Utilizing the Glauber dynamics and statistical mechanical formalism, as previously introduced and examined by Lombardo et al., we explore the influence of temperature, amino acid concentration, enantiomeric excess, and homochiral interaction strength on nucleation mechanisms, equilibrium phase behavior, and crystal composition. Our findings offer thermodynamic insights into the chiral amplification process of amino acids, contributing to a deeper understanding of the underlying processes. [ABSTRACT FROM AUTHOR]

The effect of ring stiffness and pressure on the glassy dynamics of a thermal assembly of two-dimensional ring polymers is investigated using extensive coarse-grained molecular dynamics simulations. In all cases, dynamical slowing down is observed with increasing pressure, and thereby, a phase space for equilibrium dynamics is identified in the plane of the obtained monomer density and ring stiffness. When the rings are highly flexible, i.e., have low ring stiffness, glassiness sets in via the crowding of crumpled polymers, which take on a globular form. In contrast, at large ring stiffness, when the rings tend to have large asphericity under compaction, we observe the emergence of local domains having orientational ordering at high pressures. Therefore, our simulations highlight how varying the deformability of rings leads to contrasting mechanisms in driving the system toward the glassy regime. [ABSTRACT FROM AUTHOR]

Natural gas hydrates, mainly existing in permafrost and on the seabed, are expected to be a new energy source with great potential. The exploitation technology of natural gas hydrates is one of the main focuses of hydrate-related studies. In this study, a large-size liquid aqueous solution wrapping a methane hydrate system was established and molecular dynamics simulations were used to investigate the phase equilibrium conditions of methane hydrate at different methane concentrations and interfacial geometries. It is found that the methane concentration of a solution significantly affects the phase equilibrium of methane hydrates. Different methane concentrations at the same temperature and pressure can lead to hydrate formation or decomposition. At the same temperature and pressure, in a system reaching equilibrium, the size of spherical hydrate clusters is coupled to the solution concentration, which is proportional to the Laplace pressure at the solid–liquid interface. Lower solution concentrations reduce the phase equilibrium temperature of methane hydrates at the same pressure; as the concentration increases, the phase equilibrium temperature gradually approaches the actual phase equilibrium temperature. In addition, the interfacial geometry of hydrates affects the thermodynamic stability of hydrates. The spherical hydrate particles have the highest stability for the same volume. Through this study, we provide a stronger foundation to understand the principles driving hydrate formation/dissociation relevant to the exploitation of methane hydrates. [ABSTRACT FROM AUTHOR]

Mixing Gibbs energy and phase equilibria of aqueous solutions of polyglycine were studied theoretically by means of polymer reference interaction site model integral equation theory combined with the Gibbs–Duhem method. In addition to the ordinary liquid–liquid phase separation between dilute and concentrated solutions, the theoretical calculation predicted the coexistence of two coacervate phases, namely, the lower- and higher-density coacervates. The relative thermodynamic stabilities of these two phases change with the polymerization degree of polyglycine. The higher-density coacervate phase was rapidly stabilized by increasing the polymer length, and the lower-density phase became metastable at large polymers. The hydrogen bonds between the peptide chains were strengthened, and water was thermodynamically destabilized in the higher-density coacervate. A possible relation with the formation of amyloid fibril within a liquid droplet is also discussed. [ABSTRACT FROM AUTHOR]

We study phase equilibria in a minimal model of charge-regulated polymer solutions. Our model consists of a single polymer species whose charge state arises from protonation-deprotonation processes in the presence of a dissolved acid, whose anions serve as screening counterions. We explicitly account for variability in the polymers' charge states. Homogeneous equilibria in this model system are characterised by the total concentration of polymers, the concentration of counter-ions and the charge distributions of polymers which can be computed with the help of analytical approximations. We use these analytical results to characterise how parameter values and solution acidity influence equilibrium charge distributions and identify for which regimes uni-modal and multi-modal charge distributions arise. We then study the interplay between charge regulation, solution acidity and phase separation. We find that charge regulation has a significant impact on polymer solubility and allows for non-linear responses to the solution acidity: Re-entrant phase behaviour is possible in response to increasing solution acidity. Moreover, we show that phase separation can yield to the coexistence of local environments characterised by different charge distributions. [ABSTRACT FROM AUTHOR]

The dynamic recrystallization (DRX) behavior of SA508‐III steel, a critical material for reactor pressure vessels (RPVs) normally treated by hot forging, is thoroughly examined in this article. In the investigation, elevated temperatures and the coarsening of metallic phases and carbides are revealed to contribute to the degradation of the steel's strength–toughness relationship. Utilizing computational thermodynamics, the stability of secondary phases, including carbides and brittle inclusions, is simulated to enable precise phase equilibrium calculations and accurate prediction of key mechanical properties such as yield strength, tensile strength, and hardness. These simulations facilitated targeted modifications to the alloy composition to enhance the steel's strength and hardenability under high‐temperature, high‐pressure conditions. In this study, alloy composition and processing parameters within the CALculation of PHAse Diagram framework, utilizing the ThermoCalc and JMatPro software packages, are optimized. In the microstructural investigations conducted under various isothermal deformation conditions (1173–1473 K) and strain rates (0.001–1 s−1), it is demonstrated that DRX mechanisms led to varied grain size developments, with a critical strain rate identified at 0.01 s−1 during high‐temperature deformations. In these findings, significant insights are provided into optimizing the mechanical performance of SA508‐III steel for RPV applications. [ABSTRACT FROM AUTHOR]

Twenty-five years ago, Hancock and Parks asked a provocative question: "what is the true solubility advantage for amorphous pharmaceuticals?" Difficulties in determining the amorphous solubility have since been overcome due to significant advances in theoretical understanding and experimental methods. The amorphous solubility is now understood to be the concentration after the drug undergoes liquid-liquid or liquid-glass phase separation, forming a water-saturated drug-rich phase in metastable equilibrium with an aqueous phase containing molecularly dissolved drug. While crystalline solubility is an essential parameter impacting the absorption of crystalline drug formulations, amorphous solubility is a vital factor for considering absorption from supersaturating formulations. However, the amorphous solubility of drugs is complex, especially in the presence of formulation additives and gastrointestinal components, and concentration-based measurements may not indicate the maximum drug thermodynamic activity. This review discusses the concept of the amorphous solubility advantage, including a historical perspective, theoretical considerations, experimental methods for amorphous solubility measurement, and the contribution of supersaturation and amorphous solubility to drug absorption. Leveraging amorphous solubility and understanding the associated physicochemical principles can lead to more effective development strategies for poorly water-soluble drugs, ultimately benefiting therapeutic outcomes. [Display omitted] [ABSTRACT FROM AUTHOR]

Copper-tin and copper-antimony chalcogenides have received increasing attention as promising thermoelectric materials due to their high efficiency and low toxicity. Many of these phases are synthetic analogues of natural copper chalcogenide minerals and have been drawing more interest for the development of new environmentally friendly materials. In this regarding, we studied phase equilibria in the Cu2Se - Cu3SbSe4 - Cu2SnSe3 system using Differential Thermal Analysis (DTA), Powder x-ray Diffraction (PXRD) and Scanning Electron Microscope (SEM). Based on experimental data, a number of polythermal sections, the solid-phase equilibria diagram at 600 K and a projection of the liquidus surface were constructed for the title system. The system has revealed limited regions of solid solutions based on ternary compounds Cu3SbSe4 (α) and Cu2SnSe3 (β). It has been established that the liquidus surface consists of three regions corresponding to primary crystallization (HT-Cu2Se), as well as α- and β-phases. [ABSTRACT FROM AUTHOR]

The system BaO–TiO2 is technically important because it contains multiple dielectric and ferroelectric phases, including the important BaTiO3, which is one of the most widely studied dielectric perovskites owing to its dual piezoelectric and ferroelectric properties. The present work revises the subsolidus phase equilibria data by synthesizing previous phase equilibria data and new experimental results using high‐temperature (600°–1300°C) and long‐term (≤336 h) equilibration, coupled with analytical work based principally on room‐temperature X‐ray diffraction. The resultant phase diagram is given in both mole and weight percents, extending from the liquidus surface (not investigated) to absolute zero temperature (for inclusion of the previously excluded crystallographic and ferroelectric phase transformations). The major features include (1) correction of four eutectoid and three peritectoid reactions and corresponding temperatures, (2) indication of inferred partial solid solubilities, (3) clarification of the BaTiO3 solid solubility homogeneity regions, and (4) specification of some invariant point compositions on the liquidus surface. [ABSTRACT FROM AUTHOR]

Despite its importance, the Ag-Cu-Te system's phase diagram remains poorly understood. This study addresses this gap by investigating the equilibrium phases in equilibrated Ag-Cu-Te alloys. Combining these experimental results with existing literature and the phase diagrams of the Ag-Cu, Ag-Te, and Cu-Te binary systems, the isothermal sections of the Ag-Cu-Te ternary phase equilibria at 600 °C and 400 °C are proposed. The phase diagrams of the binary systems, Ag-Te and Cu-Te, were reassessed. In the Ag-Te binary system, there are three compounds, Ag2Te, Ag1.9Te, and Ag5Te3. There are three binary compounds, Cu2Te, Cu3Te2, and CuTe, in the binary Cu-Te system. Ag and Cu whiskers were discovered along the Cu-Cu2Te-Ag2Te-Ag section, which prevented the determination of phase equilibria results in this region. One ternary compound, AgCuTe, was identified in the system. There are six and nine three-phase regions at 600 °C and 400 °C, respectively. There are limited Ag solubilities in the Cu3Te2 and CuTe phases. [ABSTRACT FROM AUTHOR]

The system BaO–TiO2 is technically important because it contains multiple dielectric and ferroelectric phases, including the important BaTiO3, which is one of the most widely studied dielectric perovskites owing to its dual piezoelectric and ferroelectric properties. The present work revises the subsolidus phase equilibria data by synthesizing previous phase equilibria data and new experimental results using high‐temperature (600°–1300°C) and long‐term (≤336 h) equilibration, coupled with analytical work based principally on room‐temperature X‐ray diffraction. The resultant phase diagram is given in both mole and weight percents, extending from the liquidus surface (not investigated) to absolute zero temperature (for inclusion of the previously excluded crystallographic and ferroelectric phase transformations). The major features include (1) correction of four eutectoid and three peritectoid reactions and corresponding temperatures, (2) indication of inferred partial solid solubilities, (3) clarification of the BaTiO3 solid solubility homogeneity regions, and (4) specification of some invariant point compositions on the liquidus surface. [ABSTRACT FROM AUTHOR]

ABSTRACT Robust quantification of the prograde P–T trajectories of eclogite exhumed from subduction zones is fundamental for deciphering the thermal structure evolution and understanding the geodynamic processes during continental subduction. In this study, we investigate four metabasites located in Hong'an within the western Dabie HP/UHP metamorphic belt. Based on detailed petrographic observations and mineral chemistry analyses, combined with phase equilibrium modelling, average‐T calculation and conventional thermobarometry, we quantify the prograde to peak P–T paths for each of the four metabasites and the retrograde P–T conditions for two samples. The results show that three of the four metabasites have similar prograde P–T paths evolving from 15.5–18.5 kbar, 440–485 °C (M0 stage) to 18.5–20.5 kbar, 500–525 °C (M1 stage). On the other hand, although the fourth sample shares a similar P–T evolution for a segment of the late prograde stage from 18.0–19.0 kbar, ~500 °C to 20.0–22.0 kbar, ~550 °C, it attains Pmax at a notably higher pressure of ~26.0 kbar at 550–560 °C (M2 stage). During exhumation, we identify an early retrograde stage occurring at 9.0–12.5 kbar, 545–580 °C (M3 stage), followed by a later retrograde stage at 3.5–8.0 kbar, 540–580 °C (M4 stage). In combination with previous studies, we propose a common dual‐segmented P–T path for the late prograde evolution of the HP/UHP rocks in western Dabie. The initial segment exhibits a gentle slope with apparent geotherms of 7–8 °C/km, whereas the subsequent segment displays a steeper slope with apparent geotherms of 5–6 °C/km. We interpret the turning point at 20.0–23.0 kbar (corresponding to depths of 70–80 km) as marking the maximum decoupling depths (MDD) between the subducting slab and the overlying mantle wedge. Notably, this prograde dual‐segmented geotherm for eclogite in western Dabie and the corresponding MDD are similar to computational geodynamic models. [ABSTRACT FROM AUTHOR]

ABSTRACT The Neoarchean Era is a key period in Earth's history as it witnessed a significant pulse of crustal formation corresponding to the assembly of several cratons, potentially coeval with a transition in the global tectonic regime. Neoarchean metasedimentary subprovinces of the Superior Craton, the largest unreworked Archean craton on Earth, were formed shortly before its final assembly and cratonization, thus providing valuable insights into the tectonic style, thermal state and architecture prevailing during this key period. Among these, the Pontiac Subprovince is one of the most studied, yet has a largely debated geodynamic history. In its northern extent, metamorphosed turbiditic sequences display a southward succession of index minerals—biotite, garnet, staurolite, kyanite and sillimanite—that may be indicative of a Barrovian‐like metamorphic gradient. However, the origin and evolution of this apparent gradient and its link to Neoarchean tectonics remain unclear. New mapping of metamorphic isograds and zones, petrological and microstructural analyses, whole rock and mineral chemistry analyses and phase equilibria modelling are integrated to decipher the Pontiac Subprovince tectonothermal evolution. Our analysis indicates that the peak equilibrium assemblages from the garnet, staurolite and sillimanite/melt zones developed early to late relative to the main regional deformation event (D2) and its associated steeply dipping S2 schistosity. Garnet zone rocks recorded a burial‐heating path with peak P–T conditions at 8.1–8.2 kbar and 582°C–585°C, along a low T/depth ratio of ~20°C/km. In contrast, staurolite and sillimanite/melt zone rocks followed isobaric heating and isothermal decompression paths with peak P–T conditions at 5.9–6.1 kbar and 610°C–625°C and 6 kbar and 700°C, respectively, along a moderate T/depth ratio of ~30–33°C/km. Since there is clear D2 structural continuity across the metamorphic zones over ~12 km and metamorphism occurred pre‐ to post‐D2, we interpret that the diverse P–T paths and contrasting T/depth ratios likely represent a spatially heterogeneous thermal structure developed within a single coherent structural block during and shortly after the formation of the subvertical S2 schistosity. Such features are hardly compatible with either modern inverted or continuous Barrovian sequences—known for consistent P–T evolution paths and similar T/depth ratios—or with discontinuous sequences requiring diachronicity. Our findings therefore do not fully reconcile with the existing accretionary/collisional models for the Pontiac Subprovince, given differences in their predicted apparent thermal gradients, metamorphic evolution and structural patterns. Alternatively, our data more closely match predictions for a sagduction‐dominated vertical process, where high heat influx at the base of the crust causes pooling/diapiric ascent of voluminous S‐type plutons, bordered by sagging synclines. This process led to the development of steeply dipping tectonic fabrics and pre‐ to late‐kinematic mineral assemblages along diverse P–T paths at contrasting yet coeval T/depth ratios. Our study provides insights into the evolution of the southeastern Superior Craton and highlights the need to apply an integrated quantitative approach to decipher its thermal structure and constrain the likely geodynamic processes that operated in the Neoarchean. [ABSTRACT FROM AUTHOR]

Traditional methods for stimulating carbonate formations primarily rely on the use of highly reactive acids, such as hydrochloric acid (HCl), to create wormholes. However, the limitations of this approach in certain scenarios have prompted the exploration of alternative strategies. In this study, we investigate the synergistic potential between microemulsion and ethylenediaminetetraacetic acid (EDTA) for stimulating carbonate formations. Microemulsion systems were formulated using a nonionic surfactant, sec-butanol as a cosurfactant, xylene as the oily phase, and an aqueous solution of EDTA as the water phase. The microemulsions were characterized by phase equilibrium and rheological behavior. Coreflooding and static dissolution experiments were performed. We employ microCT imaging to evaluate the change in porosity in static dissolution experiments. The results reveal that microemulsions containing EDTA presented remarkable stability and were able to significantly enhance carbonate rock permeability up to 85%, indicating that dissolution occurred and the rock was stimulated. Analyses of microCT images on static dissolution experiments of Indiana limestones in reactive microemulsions indicate an increase in porosity, confirming the dissolution process. These findings highlight the synergistic effect of EDTA in microemulsion media for enhancing the rock permeability of carbonate formation as an alternative as low reactive system. [ABSTRACT FROM AUTHOR]

High-entropy alloys (HEAs) with ultrafine grained and high strength can be prepared by mechanical alloying (MA) followed by sintering. Therefore, MA, as a unique solid powder processing method, has many effects on the microstructures and mechanical properties of the sintered bulk HEAs. This work focused on the alloying behavior, morphology, and phase evolution of FexCrNiAl (x = 1.0, 0.5, 0.25) HEAs by MA. The X-ray diffraction results show that the powders achieved a supersaturated solid solution body-centered-cubic (BCC) phase after MA; the crystalline size reached the nanoscale and was refined to ~80 nm. The morphology and composition of the alloyed powders were studied by scanning electron microscopy with energy dispersive spectroscopy. The results indicate that the powder was decreased to 1.59 μm for Fe1.0 powder with excellent homogeneity in composition. There exists a phase transformation during high-temperature annealing, as the non-equilibrium BCC supersaturated solid solution phase transformed into the equilibrium phase of BCC and ordered BCC (B2) phases. [ABSTRACT FROM AUTHOR]

The phase rule of Gibbs is one of the basic equations in phase equilibria. Although it has been with us for 150 years, discussions, interpretations and extensions have been published. Here, the following new content is provided: (i). the choice of independent components is discussed, and the component rule is introduced, (ii). independent state variables are divided into compositional and non-compositional ones, (iii). the generalized phase rule is derived replacing number two in the original phase rule by the number of independent non-compositional state variables introduced above, (iv). the degree of freedom is decreased by the number of compositional constraints in special points (azeotrope and congruent melting) of phase diagrams, (v). a rule is derived connecting the maximum number of coexisting phases with the dimensions of the phase diagram, (vi). examples show how to apply the phase rule to unary, binary and ternary phase diagrams and their sections, (vii). the same is extended with the discussion of calculable and not calculable phase fractions, (viii). it is shown that the current definition of the degree of freedom is not sufficient in the number of cases, (ix). the current definition of the degree of freedom is extended, (x). the application of the generalized phase rule is demonstrated when other non-compositional state variables are applied for nano-phase diagrams, and/or for phase diagrams under the influence of electric potential difference, external magnetic field, mechanical strain or the gravitational field. [ABSTRACT FROM AUTHOR]

The phase equilibria information of the CaO–SbOx system in the range of 700–1580°C in air was obtained for the first time using quenching method and thermal analysis. The equilibrium phase compositions were determined using x‐ray diffraction and Scanning Electron Microscopy‐Energy Dispersion Spectrum. The invariant reaction temperatures were determined using thermogravimetry‐differential scanning calorimetry. A perovskite solid solution between Ca2Sb2O7 and CaO, designated as (Ca6Sb2O11)s.s, was observed. Within this solid solution, three polymorphic forms were identified: orthorhombic, tetragonal, and cubic. The transition temperatures between these polymorphic forms vary with compositional changes. Additionally, the crystal structure of cubic Ca6Sb2O11 was analyzed. CaSb2O6 was observed to decompose into Ca2Sb2O7, Sb4O6, and O2 above 1336 ± 5°C. The eutectic temperature of α‐Sb2O4 and CaSb2O6 was found to be 1220 ± 5°C. [ABSTRACT FROM AUTHOR]

Phase equilibria studies were undertaken on the "CuO 0.5 "-PbO-CaO system in equilibrium with Cu/Pb metal as part of the integrated experimental and thermodynamic modelling study of phase equilibria in the Cu-Pb-Zn-Fe-Ca-Si-Al-Mg-O-S-(As, Sn, Sb, Bi, Ag, Au, Ni, Cr, Co and Na) gas/oxide liquid/matte/speiss/metal/solids system in support of the development and optimisation of pyrometallurgical processes. The equilibration and quenching technique followed by the electron probe X-ray microanalysis (EPMA) was used in the present study. The primary phase fields of massicot (PbO), copper plumbite (Cu 2 PbO 2), cuprite (Cu 2 O) and lime (CaO) were experimentally characterised. The experimental data obtained in the present study, as well as available literature data on the phase equilibria and thermodynamics of the "CuO 0.5 "-PbO-CaO system in equilibrium with Cu/Pb were used for the optimisation of the model parameters of the discussed system in agreement with the Cu-Pb-Zn-Fe-Ca-Si-Al-Mg-O-S-(As, Sn, Sb, Bi, Ag, Au, Ni, Cr, Co and Na) gas/oxide liquid/matte/speiss/metal/solids system to obtain a self-consistent set of parameters of the thermodynamic model for all phases. The predicted liquidus surface of the "CuO 0.5 "-PbO-CaO system was presented for the first time in the complete range of temperatures and compositions. [ABSTRACT FROM AUTHOR]

Data on the solubility of oligomer polystyrene and random copolymers of styrene and methyl methacrylate with different styrene contents have been obtained. Phase diagrams were constructed and the values of critical points were determined. The upper critical solution temperature is localized in the temperature range above 420 K and grows with increasing molecular weight of PS and decreasing styrene content in the copolymer. Based on the compositions of the coexisting phases, paired interaction parameters were calculated and their temperature dependences were plotted. The dependence of the interaction parameter on the copolymer composition and the correlation dependence between its enthalpy and entropy components were constructed. A method for simulation phase equilibrium for copolymers of arbitrary composition and molecular weight is proposed. [ABSTRACT FROM AUTHOR]

BiFeO3 and EuFeO3 are some of the most studied ferrites and part of the larger category of multiferroic and magnetic compounds. The instabilities reported for BiFeO3 that hinder its use in practical applications can be overcome by substitution with rare-earth ions, such as Eu3+, on the Bi3+ site. This paper reports on the phase relations in the BiFeO3-EuFeO3 pseudo-binary system, which were not established previously. Solid-state reactions were employed to prepare different compositions according to the nominal formula Bi1−xEuxFeO3 (where x = 0, 0.05, 0.10, 0.15, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, and 1). Phase equilibria were studied at different temperatures between 800 and 1200 °C from X-ray diffraction (XRD) data. The analysis of the XRD patterns by machine learning approaches revealed eight defined clusters and four unclustered points. The validation test showed that most of the points could belong to several clusters and thus, traditional identification was employed. Phase identification and quantification by traditional approaches revealed six crystallization zones on the diagram. Although the machine learning approach offers speed in the process of classification of XRD patterns, validation by the traditional method was necessary for the construction of the phase diagram with high accuracy. [ABSTRACT FROM AUTHOR]

Despite the importance of Al and Ta as alloying elements for Co- and Ni-base alloys, there has been limited research on the phase equilibria in the Al-Co-Ta and Al-Ni-Ta systems. Additionally, the available data are sparse and sometimes inconsistent due to the peculiar experimental challenges of these systems. Based on that, a comprehensive and critical evaluation of their phase equilibria is useful in view of further experimental and computational studies. Within this framework, the Al-Co-Ta and Al-Ni-Ta ternary systems and the respective binary subsystems are here critically assessed. All available literature investigations are analyzed and as a result, a set of self-consistent diagrams and tables are presented, reporting crystal structure data, liquidus projections, isothermal sections, etc. [ABSTRACT FROM AUTHOR]

Thermodynamic databases are indispensable in providing phase equilibria and phase transformation for new alloys design and process optimization. The quality of calculated results is strongly dependent on the accuracy of the thermodynamic database. A thermodynamic database for multicomponent copper alloys has been developed, which contains 30 elements covering the major and minor alloying elements of most commercial copper alloys. About 330 binary and 60 ternary systems have been assessed over the entire composition range. Examples of assessments and calculations for typical binary and ternary systems were presented. A wide range of compositions from pure copper to complex commercial copper alloys can be calculated. Scheil solidification simulations were carried out using the thermodynamic database for predicting the phase formation sequence during solidification, as well as phase compositions and phase fractions. In conjunction with a compatible kinetic database, the present established thermodynamic database was used to simulate the microstructure evolution of copper alloys during the ageing process. The simulated results were verified by key experiments, which proves the accuracy of the thermodynamic database established by us. [ABSTRACT FROM AUTHOR]

During his time at Royal Institute of Technology (Kungliga Tekniska högskolan) in Sweden, the present author learned nonequilibrium thermodynamics from Mats Hillert. The key concepts are the separation of internal and external variables of a system and the definitions of potentials and molar quantities. In equilibrium thermodynamics derived by Gibbs, the internal variables are not independent and can be fully evaluated from given external variables. While irreversible thermodynamics led by Onsager focuses on internal variables though often mixed with external variables. Hillert integrated them together by first emphasizing their differences and then examining their connections. His philosophy was reflected by the title of his book "Phase Equilibria, Phase Diagrams and Phase Transformations" that puts equilibrium, nonequilibrium, and internal processes on equal footing. In the present paper honoring Hillert, the present author reflects his experiences with Hillert and his work in last 40 years and expresses his gratitude for all the wisdom and support from him in terms of "Hillert nonequilibrium thermodynamics" and discusses some recent topics that the present author has been working on. [ABSTRACT FROM AUTHOR]

A thermodynamic description of the intermetallic phases in the Fe-Cr-Mo-Ni system is presented based on previously unpublished experimental data in the Cr-Mo-Ni system. A review of experimental information from literature together with the new data provides a reliable base for the assessment. Together with previously published alloy systems, an open database for the Fe-Cr-Mo-Ni-N system is provided. Reliable calculations of the stability of the σ phase in the quaternary Fe-Cr-Mo-Ni system are shown, in support for predicted phase equilibria in super-duplex stainless steel. [ABSTRACT FROM AUTHOR]

The method of constrained equilibria has already found extensive use for a good number of years in conjunction with the programmers library ChemApp and freely adaptable ASCII based thermodynamic datafiles. In the present paper a method is demonstrated which permits the application of this method in the framework of the Integrated Thermodynamic Databank System (ITDS) FactSage. Both, modules which interact with the databases and modules which carry out thermodynamic calculations are used, thus emphasizing the aspect of integration in the ITDS. In the paper a link will be established between original thoughts by J.W. Gibbs concerning the definition of the components of a system and kinetic inhibitions in the system and the method of constrained equilibria as such. Furthermore, reference is made to Mats Hillerts use of driving forces in complex (non-)equilibrium cases. A number of application cases with different degrees of complexity will be demonstrated. These range from partially or fully constrained complex equilibrium calculations to phase diagrams with new types of axis variables. [ABSTRACT FROM AUTHOR]

Small amounts of water (tens to hundreds of parts per million) can have a profound effect on the properties of mantle peridotites, including viscosities, conductivities, and melting temperatures. Measuring the water content of nominally anhydrous minerals (NAMs) has provided insight into the amounts of water contained within mantle rocks. However, converting from NAM water contents to the activity of H2O is non-trivial. Equilibria involving amphibole can be used to determine values of the activity of H2O (aH2O) at the time of mineral equilibration. This approach yields low values of the activity of H2O (<0.3) for four peridotite xenoliths from Southeastern Australia. These four xenoliths also record values of oxygen fugacity (fO2) that range from −0.2 to −1.2 log units below the fayalitemagnetite-quartz buffer. All these values of fO2 are inconsistent with the presence of a CH4-rich fluid (too oxidizing), and the lowest value of oxygen fugacity, as recorded by one sample, is inconsistent with the presence of a CO2-rich fluid. [ABSTRACT FROM AUTHOR]

This study presents a detailed flow-by-flow petrographic modal description and major element data integrated into the stratigraphic framework for the central part of the southeastern Ethiopian plateau (the Chole Section). The stratigraphic data are placed in the context of the regional stratigraphic framework and correlated with existing geochronology of the province, allowing us to estimate the timing and duration of volcanic activity in the area. Based on petrographic variations and physical volcanological features, the Chole section is divided into: (1) lower basalt; (2) middle basalt; and (3) upper basalt. The phase assemblages and major element data show that the lower and upper basalts underwent possible fractionation involving olivine, plagioclase, and augite. In contrast, the middle basalt equilibrium phase and major element data exhibits low-degree fractionation involving olivine, clinopyroxene, and orthopyroxene at greater depths. The stratigraphic position and the petrographic data suggests, the lower and middle basalt successions likely correlate with the Oligocene to Early Miocene basaltic succession (28–15.5 Ma) of the southeastern Ethiopian volcanic province. The presence of several volcanic hiatuses and the decrease in flow thickness in the middle basalt suggest a waning of magmatic activity during this period. The upper basalt of the Chole section correlates with the upper Miocene basalt of the southeastern volcanic province (15.5–11 Ma). From this, we determine that volcanic activity in the southeastern Ethiopian volcanic province is well constrained within the broader tectono-magmatic framework of the East African volcanic province. [ABSTRACT FROM AUTHOR]

The K2O‐Al2O3‐SiO2 system is an important component of microcrystalline glass. The K2O‐Al2O3 and K2O‐SiO2 binary systems and the K2O‐Al2O3‐SiO2 ternary system were thermodynamically evaluated and optimized using the CALculation of PHAse Diagram (CALPHAD) method. The liquid phase is described by using the ionic two‐sublattice model, and the solid solutions involved in the ternary system are all described using the compound energy formalism (CEF) model. The new parameters obtained from the optimization are capable of describing the equilibrium phase relations of the ternary system and its subsystems, and the calculated thermodynamic properties of the ternary compounds are in good agreement with the experimental data. [ABSTRACT FROM AUTHOR]

Knowledge of the thermodynamic equilibria and domain structures of ferroelectrics is critical to establishing their structure–property relationships that underpin their applications from piezoelectric devices to nonlinear optics. Here, we establish the strain condition for strain phase separation and polydomain formation and analytically predict the corresponding domain volume fractions and wall orientations of, relatively low symmetry and theoretically more challenging, monoclinic ferroelectric thin films by integrating thermodynamics of ferroelectrics, strain phase equilibria theory, microelasticity, and phase‐field method. Using monoclinic KxNa1 − xNbO3(0.5 < x < 1.0) thin films as a model system, we establish the polydomain strain–strain phase diagrams, from which we identify two types of monoclinic polydomain structures. The analytically predicted strain conditions of formation, domain volume fractions, and domain wall orientations for the two polydomain structures are consistent with phase‐field simulations and in good agreement with experimental results in the literature. The present study demonstrates a general, powerful analytical theoretical framework to predict the strain phase equilibria and domain wall orientations of polydomain structures applicable to both high‐ and low‐symmetry ferroelectrics and provide fundamental insights into the equilibrium domain structures of ferroelectric KxNa1 − xNbO3 thin films that are of technology relevance for lead‐free dielectric and piezoelectric applications. [ABSTRACT FROM AUTHOR]

With the continuous exploitation of offshore natural gas, the content of CO2 produced gradually increases. It is not economical to separate more CO2 from natural gas after transportation, and more CO2 will aggravate the corrosion of pipelines. The commonly used decarburization process is not suitable for offshore platforms, and there are problems of high energy consumption and large space occupation. Therefore, dense phase separation of associated gas with high carbon dioxide content is a better separation method. In this paper, the equation of state is optimized by comparing the experimental and CO2 system phase characteristics simulation. Based on the selected equation of state (EOS), a three-level separation model of phase equilibrium characteristics is established. The separation efficiency is simulated to complete the separation of CO2 and methane. The separation process is optimized by a genetic algorithm, and the temperature and pressure under the best separation efficiency are determined. The PR-EOS was selected as the equation with the highest calculation accuracy. Through process simulation and algorithm optimization, the best separation efficiency was 72.23%. [ABSTRACT FROM AUTHOR]

As advances are being made regarding the performance of nuclear fuels, uranium carbides, and composites, such as (U,Zr)C and UO 2 + UC x , have recently gained significant interest for deployment in nuclear space propulsion and high temperature gas-cooled reactors, respectively. However, the phase equilibria of several fission products in carbide systems remain unknown and may impact the overall fuel performance, specifically for particle nuclear fuels that are designed for commercial nuclear energy. Furthermore, comprehensive thermodynamic data on Rare Earth (RE) carbides, such as the Nd-C and Ce-C binary systems, remain limited. Presented in this study are the synthesis methods and characterizations of several Nd-C and Ce-C compositions. The findings from this research provide insights on the stability of RE-C binaries that form in irradiated nuclear fuels and address a critical knowledge gap in the current state of thermodynamics for two key RE-C systems. [ABSTRACT FROM AUTHOR]

Copyright of Nonferrous Metals (Extractive Metallurgy) is the property of Beijing Research Institute of Mining & Metallurgy Technology Group and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Nonferrous Metals (Extractive Metallurgy) is the property of Beijing Research Institute of Mining & Metallurgy Technology Group and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

ABSTRACT In the central sector of the Sanandaj‐Sirjan zone of Iran, the Triassic‐to‐Jurassic ‘Hamedan Phyllites’ metamorphic complex shows a polymetamorphic evolution characterised by a main Barrovian‐ to Buchan‐type garnet+staurolite+kyanite/andalusite regional sequence, locally overprinted by a low‐pressure thermal event generated by vigorous Jurassic magmatic activity and the emplacement of voluminous composite plutonic complexes (e.g., Alvand). In this work, we explore the Hamedan phyllites enveloping the Jurassic Alvand granite batholith, particularly in the eastern sector at the transition from cordierite‐bearing hornfels to staurolite‐bearing schists. In this study, we present for the first time the textural characterisation and mineral chemistry of a previously undescribed minor population of post‐kinematic Mn‐rich garnet from the staurolite schists. We developed phase equilibria modelling to define the pressure‐temperature condition of its genesis. We then integrated the existing literature on metapelites from the study area to develop new thermobarometric models with those data to propose a revised evolution of the metapelites enveloping the Alvand batholith and the extent of its contact aureole. On a wider scale, this study provides evidence for the relevance of garnet, as chemical‐physical archive, in deciphering complex polymetamorphic histories where thermal events affect previously regional metamorphosed rocks under relatively hot gradients. [ABSTRACT FROM AUTHOR]

ABSTRACT Eclogite‐facies rocks provide important constraints on the behaviour of convergent plate boundaries and the geometries of tectonic reconstructions due to the high to ultrahigh pressure conditions at which they form. Many eclogite occurrences are documented near the suture zone of active collisional settings where they are interpreted to mark the approximate location of former ocean basin subduction. Such observations influence tectonic interpretations for older eclogites within more deeply eroded and/or less well‐exposed terranes. The eclogitic Glenelg inlier in northwest Scotland is one such example, with c. 1 Ga eclogites having previously been interpreted as marking the trace of a Grenville‐aged collisional suture zone that defines a third ‘arm’ to the Grenville orogen alongside well‐defined sutures in North America and Scandinavia. Here we use a combination of geochronology, phase equilibrium modelling and accessory‐phase thermometry to show that the eclogite‐facies assemblages were produced at ∼$$ \sim $$18–19 kbar and 700°C–750°C from c. 1.1 to 1.0 Ga. Accounting for the foreland basin setting of equivalent‐aged sedimentary rocks in the region and demonstrating the thermal viability of this setting, we show that eclogite formation occurred in deforming foreland crust adjacent to the Grenville orogen, in a setting broadly analogous to fault‐bounded basement uplifts in the forelands of active deformation belts, such as the Himalayas and Andes. Our results demonstrate that eclogite‐facies rocks can form in a greater range of tectonic settings than are sometimes considered, with implications for tectonic reconstructions of collisional zones. In this instance, our results remove the need for a third ‘arm’ of the Grenville orogen by placing Glenelg in a foreland setting, reconciling the absence of plentiful Grenville‐aged metamorphic rocks in northwest Scotland, the sedimentological record and paleomagnetic data in the wider region. [ABSTRACT FROM AUTHOR]

ABSTRACT Petrochronological investigations of granulite‐facies metapelitic rocks from the eastern contact of the Closepet granite in the Central Dharwar Craton (CDC), southern India, provide new pressure–temperature–age (P–T–t) constraints on two seemingly discrete Archean metamorphic events during the Neoarchean and late Paleoarchean eras. Phase equilibrium modelling and conventional thermobarometry coupled with in situ monazite and garnet geochronology constrain Neoarchean (ultrahigh‐temperature; UHT) metamorphic peak conditions to ~930 °C and ~6.7 kbar at c. 2.63 Ga, then cooling and limited decompression to ~5.7 kbar at ≤810 °C. Monazite inclusions in garnet least affected by Neoarchean recrystallisation have distinct positive Eu anomalies and yield ages of c. 3.2 Ga, whereas garnet cores interpreted to have grown at the same time have slightly younger apparent ages of c. 3.1 Ga. We interpret this age mismatch to be the result of extensive resorption of garnet during Neoarchean UHT metamorphism, which led to widespread modification of the initial Lu–Hf systematics in garnet to produce younger apparent ages. The effect of retention and inward intracrystalline diffusion of Lu on the isotopic composition of garnet is most pronounced close to the resorbed grain margins and decreases towards the core, as reflected by progressively younger apparent single‐spot garnet dates from core to rim. Despite extensive overprinting of the sample at c. 2.63 Ga, the trace element composition of Paleoarchean monazite indicates growth in equilibrium with garnet but in the absence of feldspar, which is predicted to occur over a broad stability range at P ≥ 8 kbar and T ≤ 700 °C. Such P–T conditions are uncommon in the metamorphic rock record prior to the Neoarchean, but are typical of Barrovian‐type metamorphism, which is considered to be an expression of accretionary‐to‐collisional orogenesis. Rocks of similar age and metamorphic grade have been reported from the core of the Western Dharwar Craton (WDC) and may reflect regional subduction at the margins of the CDC and WDC since the late Paleoarchean. Neoarchean UHT metamorphism in the Dharwar Craton is coeval with a cluster of other UHT occurrences at 2.7–2.6 Ga, indicating the existence of globally elevated thermal gradients at that time. [ABSTRACT FROM AUTHOR]