Coarse Grain Research Articles

A Temperature-Transferable Coarse-Grained Model for Poly(lactic Acid) Melts.

We present a temperature-transferable coarse-grained (CG) model for poly(lactic acid) (PLA), specifically designed to replicate its volumetric properties and solubility parameter in the molten state. The CG-bonded potentials were derived by using the iterative Boltzmann inversion (IBI) optimization method to match structural properties from detailed atomistic models. A parametrization workflow was employed to determine nonbonded interaction parameters with temperature-dependent corrections that provide agreement with the target properties across the melting temperature range. The CG model successfully replicates key features of the PLA melt. It satisfactory reproduces the density and solubility parameter, maintains the dependence of chain conformation on molecular weight, and captures the dynamic behavior through agreement in scaled mean squared displacement and diffusion coefficients with the atomistic model. Additionally, the CG model offers much faster equilibration compared with the atomistic model. The proposed model is expected to be particularly useful for investigating the miscibility characteristics of PLA in various blends and composites that remain challenging to explore using fully atomistic simulations or experiments.

The Conformation of Glycosidic Linkages According to Various Force Fields: Monte Carlo Modeling of Polysaccharides Based on Extrapolation of Short-Chain Properties.

The conformational features of the glycosidic linkage are the most important variable to consider when studying di-, oligo-, and polysaccharide molecules using molecular dynamics (MD) simulations. The accuracy of the theoretical model describing this degree of freedom influences the quality of the results obtained from MD calculations based on this model. This article focuses on the following two issues related to the conformation of the glycosidic linkage. First, we describe the results of a comparative analysis of the predictions of three carbohydrate-dedicated classical force fields for MD simulations, namely, CHARMM, GLYCAM, and GROMOS, in the context of different parameters of structural and energetic nature related to the conformation of selected types of glycosidic linkages, α(1 → 4), β(1 → 3), and β(1 → 4), connecting glucopyranose units. This analysis revealed several differences, mainly concerning the energy levels of the secondary and tertiary conformers and the linkage flexibility within the dominant exo-syn conformation for α(1 → 4) and β(1 → 3) linkages. Some aspects of the comparative analysis also included the newly developed, carbohydrate-dedicated Martini 3 coarse-grained force field. Second, to overcome the time-scale problem associated with sampling slow degrees of freedom in polysaccharide chains during MD simulations, we developed a coarse-grained (CG) model based on the data from MD simulations and designed for Monte Carlo modeling. This model (CG MC) is based on information from simulations of short saccharide chains, effectively sampled in atomistic MD simulations, and is capable of extrapolating local conformational properties to the case of polysaccharides of arbitrary length. The CG MC model has the potential to estimate the conformations of very long polysaccharide chains, taking into account the influence of secondary and tertiary conformations of glycosidic linkages. With respect to the comparative analysis of force fields, the application of CG MC modeling showed that relatively small differences in the predictions of individual force fields with respect to a single glycosidic linkage accumulate when considering their effect on the structure of longer chains, leading to drastically different predictions with respect to parameters describing the polymer conformation, such as the persistence length.

Deformation behavior and microstructure evolution of graphene/copper laminated composites

The strength and electrical conductivity of copper-based conductors are always contradictory, while graphene/copper (Gr-Cu) composites are expected to meet the strict requirements of high strength, high conductivity, and even high thermal stability conductors’ materials. In this work, hot compression and cold rolling behaviors of Gr-Cu composites were investigated. The results indicate that graphene at the Gr-Cu interface in the composites can inhibit dislocations movement and grain boundary migration thus affecting dynamic recovery and recrystallization during hot compression. The pinning effects of dispersed graphene on grain boundaries were gradually weakened, leading to the coarsening of grains at 850 °C. Moreover, the thermal processing maps were plotted and the optional thermal processing parameters of 650–850 °C and 0.03–0.35 s−1 were determined. In addition, laminated Cu grains were refined to nanoscale after 98 % rolling reduction owing to inhibiting restoration by the dispersed graphene. The Gr-Cu interface in the composites assisted deformation and induced nanotwins resulting in pronounced Brass type texture after 50 % rolling reduction. Furthermore, the dispersed graphene enhanced the thermal stability and nanotwins were remained stable at 1073 K for 1h.

Experimental and Comparative Heat Transfer Analysis of Heat Exchanger with Surface Modification

This research aims to enhance the heat exchanger performance by a surface modification approach. The shot peening effect on the heat transfer performance of shell and tube heat exchanger (STHE) is experimentally studied with different surface modifications of stainless steel (SS) tube-like plain SS tube, grinded surface and blast with copper, sand & iron surface. The effect of shot peening on the surface morphology of the SS outer surface is analyzed by scanning electron microscope, and it was found that the iron blast surface has a coarse grain structure. The optimum flow rate for STHE was experimentally studied by base SS tube, and its values are compared with analytical results of computational fluid dynamics and heat transfer research. The underwater medium maintained the higher and lower temperatures of 80 °C and 30 °C, respectively. Based on the logarithmic mean temperature difference, number of transfer units (NTU), overall heat transfer coefficient, effectiveness and exergy efficiency of SS and its modified surface are experimentally evaluated, and iron blasted surface offered maximum heat exchanger performance like 100% for Stanton number, 89% for Nusselt number, 89% for overall heat transfer coefficient, 89% for an NTU, 57% for effectiveness, and 148% for exergy efficiency, while compared to SS surface without modification.

Genome-Wide Identification and Evolutionary and Mutational Analysis of the Bos taurus Pax Gene Family.

Bos taurus is known for its tolerance of coarse grains, adaptability, high temperature, humidity, and disease resistance. Primarily, cattle are raised for their meat and milk, and pinpointing genes associated with traits relevant to meat production can enhance their overall productivity. The aim of this study was to identify the genome, analyze the evolution, and explore the function of the Pax gene family in B. taurus to provide a new molecular target for breeding in meat-quality-trait cattle. In this study, 44 Pax genes were identified from the genome database of five species using bioinformatics technology, indicating that the genetic relationships of bovids were similar. The Pax3 and Pax7 protein sequences of the five animals were highly consistent. In general, the Pax gene of the buffalo corresponds to the domestic cattle. In summary, there are differences in affinity between the Pax family genes of buffalo and domestic cattle in the Pax1/9, Pax2/5/8, Pax3/7, and Pax4/6 subfamilies. We believe that Pax1/9 has an effect on the growth traits of buffalo and domestic cattle. The Pax3/7 gene is conserved in the evolution of buffalo and domestic animals and may be a key gene regulating the growth of B. taurus. The Pax2/5/8 subfamily affects coat color, reproductive performance, and milk production performance in cattle. The Pax4/6 subfamily had an effect on the milk fat percentage of B. taurus. The results provide a theoretical basis for understanding the evolutionary, structural, and functional characteristics of the Pax family members of B. taurus and for molecular genetics and the breeding of meat-production B. taurus species.

Coarse-Grained Modeling of Liquid-Liquid Phase Separation in Cells: Challenges and Opportunities.

Liquid-liquid phase separation (LLPS) within cells gives rise to membraneless organelles, which play pivotal roles in numerous cellular functions. A comprehensive understanding of the functional aspects of intrinsically disordered protein (IDP) condensates necessitates elucidating their inherent structures and establishing correlations with biological functions. Coarse-grained (CG) molecular dynamics (MD) simulations present a promising avenue for gaining insights into LLPS mechanisms of biomacromolecules. Essential to this endeavor is the development of tailored CG force fields for MD simulations, incorporating the full spectrum of biomolecules involved in the formation of condensates and accounting for real-time biochemical reactions coupled to the LLPS. Moreover, developing accurate theoretical frameworks and establishing links between condensate structure and its function are imperative for a thorough comprehension of LLPS of biological systems.

New Insights into the Ingot Breakdown Mechanism of Near-β Titanium Alloy: An Orientation-Driven Perspective

The ingot breakdown behavior of a typical near-β titanium alloy, Ti-55511, was investigated by various multi-pass upsetting processes. Particular emphasis was placed on the breakdown mechanism of the ultra-large β grains. The results showed that the upsetting far above the β-transus yielded uniform and refined macrostructure with relatively coarse grain size. In contrast, subtransus deformation within the (α + β) dual-phase field caused severe strain localization and macroscale shear bands. It was found that the static recrystallization during the post-deformation annealing was determined by the preferential grain orientations, which were closely related to the processing conditions. During β-working, the stable <001>-oriented grains were predominant and fragmentized mainly via a so-called “low-angle grain boundary merging” mechanism, even under a fairly low deformation. However, the vast <001> grain area was unbeneficial for microstructural conversion since it provided minor nucleation sites for the subsequent annealing. In contrast, the α/β-working produced the majority <111>-orientated grains, which were strongly inclined to strain localization. Highly misoriented deformation/shear bands were massively produced within the <111> grains, providing abundant nucleation sites for static recrystallization and, hence, were favorable for microstructural refinement. Furthermore, the intrinsic causes for deformation nonuniformity were discussed in detail, as well as the competition between microstructural homogeneity and refinement.

Coercivity limits in Nd-Fe-B hot-deformed magnets with ultrafine microstructure

In this work, we developed a series of anisotropic hot-deformed Nd-Fe-B magnets with ultrafine grain sizes varying from 125 nm to 234 nm in the lateral direction. Although grain refinement is known to increase the coercivity of magnets, all samples exhibited identical record high coercivity of 2 T. Microstructural analysis showed similar intergranular phase (IGP) composition and crystallographic texture, but an increased number of coarse and isotropic equiaxed grains in the flake boundary regions of the magnets with larger grain size. Although this could explain significant differences in the initial magnetization curves and magnetic domain patterns, the experimental data alone were not enough to identify the main factors limiting the coercivity. To elucidate these, a micromagnetic simulation was performed using a realistic 1:1 scale model. We showed that grain refinement below 200 nm has a limited potential for coercivity enhancement of hot-deformed Nd-Fe-B magnets unless the exchange interaction is weakened by reducing the magnetization of the IGP. Negative contributions to the coercivity from texture deterioration, coarse grains, and magnetostatic interaction were quantified for different values of IGP magnetization. A clear direction on how to further improve the coercivity of hot-deformed magnets was provided.

A Review of the Tribology of Nickel‐Based Superalloys

This article provides a comprehensive review of the research progress in the tribology of nickel‐based superalloys (NBS). First, the microstructure, friction, and wear characteristics of NBS are summarized. Second, the tribological features of NBS and the effects of environmental factors on tribological behavior and wear mechanism are elucidated. Third, the microstructure and the corresponding formation mechanism of the NBS tribolayers and the oxidation behavior during friction are analyzed. Fourth, the effect of tribolayer formation on the friction state and wear mechanism is discussed. Moreover, the application of existing finite element simulation technology in NBS friction and wear is reviewed. Finally, the strain‐induced gradient structure (i.e., strengthening layer) is introduced, and the benefits of the gradient structure in the frictional process are analyzed in comparison with the coarse grain. According to these existing reports, future research should focus on elucidating the quantitative relationship between friction state and wear mechanism, investigating the design of wear‐resistant NBS, and expanding its potential applications. These advancements provide a pathway for thoroughly elucidating NBS tribology and promoting the application of strengthening technologies.

Microstructure and properties of metal inert gas welded joints in a novel Al–Mg–Zn–Er–Zr alloy

Metal inert gas (MIG) welding of a novel Al-5.82Mg-0.61Zn-0.14Er-0.11Zr alloy was performed using ER5E61 and ER5B71 filler wires. The effect of the two filler wires on microstructures and mechanical properties of MIG welded joints was investigated. The study shows that fully penetrated joints are obtained by MIG welding process filled with ER5E61 and ER5B71 wires. Compared with ER5B71, the weld metal (WM) with ER5E61 exhibits a coarse structure and high solid solution of Mg and Mn elements. After the tensile test, the WM with ER5E61 and ER5B71 wires is composed of elongated coarse grains with a higher proportion of low angle grain boundaries (LAGBs). In addition, the lattice rotation occurring within the grains, indicating that single grain has an unevenly plastic deformation after the tensile test. The average microhardness of the WM is 83.4 HV and 82.9 HV for ER5E61 and ER5B71 wire, which is the lowest microhardness in the MIG welded joint. The average ultimate tensile strength (UTS) and elongation index (EI) of the MIG joints are 327.7 MPa and 8.5% for ER5E61 wire, and 314.3 MPa and 8.2% for ER5B71 wire, suggesting the MIG welded joint with ER5E61 wire achieves a good combination of strength and ductility. Quantitative assessments of the effects of different strengthening mechanisms on the strength reveal that dislocation strengthening and solid solute strengthening are the main factors to obtain a higher strength of welded joints with ER5E61.

Experimental selection of rolling contact length to the average thickness (L\\have) ratio for producing fine-grain Incoloy 907 superalloy sheet by hot-rolling

The current study investigates the effects of L\\have values on the microstructure and tensile properties of the superalloy Incoloy 907. These effects are studied using hot-rolling at 84 % and 96 % thickness reductions. Microstructural examination of the received sample revealed a non-uniform coarse grain structure with precipitates of oxide phases rich in niobium and Laves. These precipitates are shredded and randomly distributed in the microstructure with elongated grains after hot-rolling under 84 % reduction. Following the solution-treatment, this sample's simultaneous static recrystallization and precipitation of secondary-phase particles has formed a banded structure of grain-size and secondary-phase particle bands. The particles of the secondary-phases are locally accumulated on the material's surface in the 96 % hot-rolled sample, creating a duplex grain and non-random microstructures with different cross-sectional conditions. The secondary-phase particle bands caused by the previous solution-treatment are retained in the pre-hot-rolled sample under 84 % reduction after aging. Furthermore, XRD analysis results show that the precipitation peak of γ'/γ phase was more visible and intense in this sample. Tensile tests conducted at room temperature and 649 °C indicate that the pre-hot-rolled sample with an 84 % reduction exhibited a 1 % improvement in cold ductility and an 8 % enhancement in hot ductility compared to the sample with a 96 % reduction.

Effect of Welding Heat Input on the Simulated Heat-Affected-Zone Toughness for Yield Strength 390MPa Class TMCP Steel Plate

In this study, the influence of heat input on the microstructure and toughness of the simulated heat-affected zone (HAZ) of YP390 MPa grade steel with a thickness of 80 mm was investigated. The weld coarse-grained HAZ was simulated using a Gleeble 3500 simulator, with heat input levels ranging from 30 to 650 kJ/cm. Following the HAZ simulation test, the microstructures and Charpy impact properties were examined. For heat inputs ranging from 30 to 50 kJ/cm, the microstructure consisted of bainitic ferrite/acicular ferrite, resulting in an impact toughness exceeding 200 J at -20 ℃. Conversely, in the higher heat input range of 130 to 650 kJ/cm, the simulated HAZ exhibited a lower impact toughness value due to the formation of coarse grain boundary ferrite. A high proportion of acicular ferrite with minimal grain growth was found to be the key metallurgical factor contributing to the improvement of impact toughness.

Facies and depositional sequences of Melendiz Confluence Holocene sediments, Central Anatolia, Turkey

The aim of this article is to investigate the Çiftlik Plain and the Central Anatolia Cappadocia Volcanic Province, the unexplored Quaternary fills, and their climate records. This studies has gained importance as it completes a deficiency in the region.A confluence is where a tributary joins a larger river which depicts an important area of deposition which is an essential geomorphological node that controls the downstream routing of flow and (P2), located between latitudes N38°11' and longitudes E34°27', at an altitude of 1532m above sea level in the Çiftlik Basin. In this Confluence in Çiftlik (M-1 to M-10) (A-J), consisting of paleosols and terrestrial sediments (P2), in which a profile from a collection of 41 specimens was initially examined. This article evaluates therefore the depositional sequences of sediments brought in by the Melendiz stream that flourished during the Early Quaternary. The Quaternary fills are made up of terrestrial sediments and paleosols and consisted of fined, medium and coarse grains ranging from peat, silt. clay, sands, pebbles of various different sizes. Some of these grains came from the immediate surroundings seen from their coarse and angular shapes while the fined grains must have travelled for a long distance having been worked and reworked by wind and running water. To determine the quality and quantity of the collected samples, the samples were prepared for measurement by passing the necessary processes according to the type of sedimentological, mineralogical, soil types and XRD. By analyzing the data obtained from these measurements, the mineral types, distributions, chemical components, and trace elements contained in partially lithified or unconsolidated sediments of the region were determined. The relationship of these data with paleoclimate has been revealed and compared with the Central Anatolian climate records. The Pliocene lake regressed toward the west on account of the progressions in the structural system and geomorphological cycles during the late Pliocene (~ 3 Ma ago) and the underlying Melendiz Waterway created on the lake base. During the Quaternary the Melendiz Stream created heavily influenced by both the neotectonic system and the environment. The sediments are very poorly sorted in some levels of unconsolidated or partially lithified sediments and paleosol, and poorly sorted in some levels. On the other hand, quartz, feldspar, amphibole, and rock fragments such as metamorphic, volcanic and igneous are commonly observed in paleosol, silty and sandy levels. In XRD measurements, paleosol, silty and sandy levels contain common feldspar, quartz, amphibole, Opal CT and Opal A minerals. The amounts of smectite, chlorite, illite as clay minerals at these levels vary at various levels of the profiles. The results of these calculations help us to explain the sediment-paleosol formation processes. They are of the Quaternary and primarily Holocene.

Synergy of strength-ductility in a novel Al-Zn-Mg-Cu-Zr-Sc-Hf alloy through optimizing hierarchical microstructures

The strength improvement in the heat-treatable Al-Zn-Mg-Cu alloys is generally achieved by increasing the volume fraction of nanoprecipitates and reducing the grain size. However, utilizing one of them usually leads to a drastic decrease in ductility. Herein, we architect a hierarchical microstructure integrating bimodal grain structures, nanoprecipitates, and hard-brittle coarse particles wrapped by ductility coarse grain (CG) bands via conventional cold rolling (CR) deformation and heat treatment methods to break the strength-ductility dilemma in the Al-8.89Zn-1.98Mg-2.06Cu-0.12Zr-0.05Sc-0.05Hf (wt.%) alloy. The results reveal that the coupling of high-volume fraction (∼1.2%) nanoprecipitates, ∼52% narrow CG bands, and most coarse particles encapsulated by CG bands contribute to the 45% CR sample with outstanding overall mechanical properties (a tensile strength of 655 MPa, a yield strength of 620 MPa, and an elongation of 15.5%). Microstructure-based strength analysis confirms that the high strength relates to a trade-off between the hierarchical features, namely high-volume fraction nanoprecipitates to counterbalance the strength loss caused by grain coarsening. The excellent ductility is due to the introduction of medium CG content with a narrow width that can trigger a cross-scale strain distribution during plastic deformation, suppressing the catastrophic failure in the fine grain (FG) regions and facilitating the dimple fracture along the CG bands. This study proposes a feasible approach for tailoring hierarchical microstructures in Al-Zn-Mg-Cu alloys to achieve a superior strength-ductility combination.

Experimental Studies on the Anisotropic Fatigue Behaviour of IN718 Fabricated via Wire Arc Additive Manufacturing

Wire and arc additive manufacturing (WAAM) offers promise in creating large complex structures due to its flexibility and high material deposition rates. The nickel-based alloy IN718 is favoured for WAAM due to its weldability and compatibility. However, WAAM can introduce issues like anisotropic grain structure, porosity, and residual stresses which can lead to directional variations in tensile, fatigue, and fracture behaviour. This paper studied the WAAM process of IN718, utilising cold metal transfer (CMT). The optimised CMT-WAAM parameters for IN718 were identified to as a wire feed speed of 8–10 m/min and a torch travel speed of 0.5–0.7 m/min, resulting in stable deposition and minimal defects. Nevertheless, columnar grain structures were observed in the build direction (BD), with coarse grains in the wall-length direction (WD). This anisotropic microstructure coupled with stress concentrators, contributes to the directional dependence observed in tensile properties, fatigue endurance, and crack growth. The investigation revealed superior ductility in the BD compared to the WD. Interestingly, the fatigue endurance testing showed a longer life in the WD compared with the BD, attributed to stronger stress concentrators in the BD specimens. However, when examining a cracked specimen, the fatigue crack propagated faster in the WD rather than the BD.

Hierarchically heterogeneous microstructure and mechanical properties in laser-directed energy deposition of γ-TiAl alloy through intrinsic cyclic heat treatment

The complex thermal effects of laser direct energy deposition (L-DED) provide significant advantages for production of high-performance γ-TiAl alloy, whereas challenges still exist in microstructure tailoring and mechanical properties. This work focuses on the influence of intrinsic cyclic heat treatment (ICHT) on the evolution of microstructures and mechanical properties in different building height regions of an L-DED TiAl alloy thin-wall sample. The results indicate that ICHT induces discontinuous coarsening (DC) effects by consuming the lamellar interface energy of the initial lamellae, resulting in grain refinement. With the increase in building height, the thermal accumulation leads to an increase in the initial lamellar spacing, which weakens the DC effect. At the top, insufficient thermal cycles prevent fine grain growth and erode coarse grains, hindering overall grain refinement. Ultimately, the hierarchically heterogeneous microstructure forms in the L-DED TiAl alloy, including refinement of hierarchical lamellar colony structure decorated with fine (α2+γ) lamellar structure and (α2+6H-LPS) lamellar structure (6H-LPS refers to 6H long-period structure phase). Specifically, the bottom region exhibits the best combination of ultimate tensile strength (706 ± 33 MPa) and strain (0.68 ± 0.05 %). The high tensile strength can be attributed to the hindrance of dislocation movement by the fine lamellae and the 6H-LPS phase ,caused by the high cooling rate of L-DED, while the elongation is attributed to the reduction in crack propagation energy due to the presence of fine grains.

Impacts of sedimentary characteristics and diagenesis on reservoir quality of the 4th member of the Upper Triassic Xujiahe formation in the western Sichuan basin, southwest China

The 4th member of Xujiahe Formation (Xu4) in the western Sichuan Depression is a typical porous tight sandstone reservoir. Finding reservoirs with relatively high porosity controlled by sedimentation and diagenesis is crucial for successful tight gas exploration. In this study, the Xu4 sandstone was studied by diverse methods, including outcrop and core observation, logging data interpretation, thin section and cathodoluminescence examination, scanning electron microscopy analysis, and X-ray diffraction, to determine sedimentary and diagenetic characteristics and to discuss their impact on the sandstone reservoir quality. During the depositional period of Xu4, subaqueous distributary channel sandstone of braided river delta front developed extensively under controls of bidirectional provenance (LASP and SASP), mainly consisting of litharenite and sublitharenite, with low feldspar and high rock fragments volume, respectively. Strong compaction and carbonate cementation have largely destroyed primary porosity, while secondary pores constitute the main pore space in the Xu4 sandstone. The sediment provenance, sedimentary microfacies and A/S determine the clastic composition of sandstone, genetic type and thickness of sand bodies, furthermore affect the subsequent diagenetic variations. The larger the thickness of the sand body indicates a higher-energy depositional environment, coarser grain size, better sorting, and lower shaliness content of the sandstone during deposition period. This results in stronger resistance to compaction of the sandstone, which is conducive to the preservation of primary pores and dissolution of organic acids, resulting in better physical properties of sandstone. Among them, the physical properties of the sandstones of the Xu4s and Xu4x are better than those of the Xu4z; moreover, LASP's sandstone is superior to SASP. It is worth noting that subaqueous distributary channel sandstones with thickness exceeding 13 m in Xu4s and Xu4x from LASP represent favorable areas for high-quality reservoirs. The work can be used as a reference for the exploration and evaluation of similar tight sandstone gas in the world.

Неотектоника зоны перехода океан-континент в районе Кот д’Ивуара (Западная Африка)

Structural and geophysical indicators of neotectonics in the area of the continental margin of Côte d'Ivoire are represented in three interacting zones: oceanic, continental and transitional. Together with the time-varying gravitational field, they form a system in which neotectonic processes are enhanced due to their equatorial position. Seismicity is represented by dense clusters of events in the areas of junction of the Strakhov, Sao Paulo and Romansh oceanic transform faults with the continent and their overland continuation. Seismicity and gravity variations show the relationship of deep density changes to stress discharge in the area and the effect of volumetric forces on lithospheric blocks. Free air and isostasy anomalies along the shelf are segmented by the effects of vertical motions. Pull-apart depressions near the passive parts of transform faults indicate basement deformations in the interfault blocks and activation of shear displacements of dextral kinematics near the bend of the passive parts of the faults to the northeast from main oceanic azimuth. Segments with isostasy maxima on the shelf correspond to areas with coarser grain size granulometric composition, indicating leaching of fine sedimentary fraction from the bottom material.

Rigorous Progress in Coarse-Graining.

Low-resolution coarse-grained (CG) models provide remarkable computational and conceptual advantages for simulating soft materials. In principle, bottom-up CG models can reproduce all structural and thermodynamic properties of atomically detailed models that can be observed at the resolution of the CG model. This review discusses recent progress in developing theory and computational methods for achieving this promise. We first briefly review variational approaches for parameterizing interaction potentials and their relationship to machine learning methods. We then discuss recent approaches for simultaneously improving both the transferability and thermodynamic properties of bottom-up models by rigorously addressing the density and temperature dependence of these potentials. We also briefly discuss exciting progress in modeling high-resolution observables with low-resolution CG models. More generally, we highlight the essential role of the bottom-up framework not only for fundamentally understanding the limitations of prior CG models but also for developing robust computational methods that resolve these limitations in practice.

Hot deformation behavior and microstructural evolution of dual phase Ni48.6 Al10.3 Co17 Cr7.5 Fe9 Ti5.8 Ta0.6 Mo0.8 W0.4 high entropy alloy

The present study reports the hot deformation behavior, microstructural evolution, and the alloying effects of refractory elements (Ta, Mo, W) in Ni48.6 Al10.3 Co17 Cr7.5 Fe9 Ti5.8 Ta0.6 Mo0.8 W0.4 (at. %) high entropy alloy (HEA). The vacuum arc melted specimens were characterized using a scanning electron microscope, X-ray diffractometer, and Differential scanning calorimetry, which revealed the two-phase structure consisting of γ′ precipitates embedded in the γ matrix. The Energy Dispersive Spectroscopy analysis in a scanning electron microscope revealed that Mo and W partitioned into the dendritic region (KMo = 1.23 and KW = 1.28) while Ta is found to be partitioned in the interdendritic region composed of mostly γ′ precipitates (KTa = 0.67). Further, the specimens were subjected to hot deformation in the 800 °C - 1100 °C temperature range at the strain rate of 0.01s−1. The maximum flow strength was around 278 MPa and 183 MPa at 1050 °C and 1100 °C, respectively. The flow behavior is correlated with the microstructure evolution, which is characterized using electron backscattered diffraction (EBSD). In the cases of hot deformation below 1000 °C, localized plastic flow in the form of shear bands developed in coarse grain microstructure, whereas fine grains evolved due to dynamic recrystallization (DRX) in the sample deformed above 1000 °C. Further, the role of refractory elements in retaining high-temperature flow strength has been discussed.