Search Results (443)

The growing need for rapid screening of adsorption energies in organic materials has driven substantial progress in developing various architectures of equivariant graph neural networks (eGNNs). This advancement has largely been enabled by the availability of extensive Density Functional Theory (DFT)-generated datasets, sufficiently large to train complex eGNN models effectively. However, certain material groups with significant industrial relevance, such as aromatic compounds, remain underrepresented in these large datasets. In this work, we aim to bridge the gap between limited, domain-specific DFT datasets and large-scale pretrained eGNNs. Our methodology involves creating a specialized dataset by segregating aromatic compounds after a targeted ensemble extraction process, then fine-tuning a pretrained model via approaches that include full retraining and systematically freezing specific network sections. We demonstrate that these approaches can yield accurate energy and force predictions with minimal domain-specific training data and computation. Additionally, we investigate the effects of augmenting training datasets with chemically related but out-of-domain groups. Our findings indicate that incorporating supplementary data that closely resembles the target domain, even if approximate, would enhance model performance on domain-specific tasks. Furthermore, we systematically freeze different sections of the pretrained models to elucidate the role each component plays during adaptation to new domains, revealing that relearning low-level representations is critical for effective domain transfer. Overall, this study contributes valuable insights and practical guidelines for efficiently adapting deep learning models for accurate adsorption energy predictions, significantly reducing reliance on extensive training datasets. Full article

This study systematically investigates the homogenization-induced Laves phase dissolution kinetics and recrystallization mechanisms in laser powder bed fusion (L-PBF) processed IN718 superalloy. The as-built material exhibits a characteristic fine dendritic microstructure with interdendritic Laves phase segregation and high dislocation density, featuring directional sub-grain boundaries aligned with the build direction. Laves phase dissolution demonstrates dual-stage kinetics: initial rapid dissolution (0–15 min) governed by bulk atomic diffusion, followed by interface reaction-controlled deceleration (15–60 min) after 1 h at 1150 °C. Complete dissolution of the Laves phase is achieved after 3.7 h at 1150 °C. Recrystallization initiates preferentially at serrated grain boundaries through boundary bulging mechanisms, driven by localized orientation gradients and stored energy differentials. Grain growth kinetics obey a fourth-power time dependence, confirming Ostwald ripening-controlled boundary migration via grain boundary diffusion. Such a study is expected to be helpful in understanding the microstructural development of L-PBF-built IN718 under heat treatments. Full article

A novel strategy has been developed for extracting value-added resources from iron-lean, high-alumina- and -silica-containing red muds (RMs). With little or no recycling, such RMs are generally destined for waste dumps. Detailed results are presented on the carbothermic reduction of 100% RM (29.3 wt.% Fe₂O₃, 22.2 wt.% Al₂O₃, 20.0 wt.% SiO₂, 1.2 wt.% CaO, 12.2 wt.% Na₂O) and its 2:1 blends with Fe₂O₃ and red mill scale (MS). Synthetic graphite was used as the reductant. Carbothermic reduction of RM and blends was carried out in a Tamman resistance furnace at 1650 °C for 20 min in an Ar atmosphere. Reduction residues were characterized using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), elemental mapping and X-ray diffraction (XRD). Small amounts of Fe₃Si alloys, alumina, SiC and other oxide-based residuals were detected in the carbothermic residue of 100% RM. A number of large metallic droplets of Fe–Si alloys were observed for RM/Fe₂O₃ blends; no aluminium was detected in these metallic droplets. A clear segregation of alumina was observed as a separate phase. For the RM/red MS blends, a number of metallic Fe–Si droplets were seen embedded in an alumina matrix in the form of a cermet. This study has shown the regeneration of alumina and the formation of alumina-based cermets, Fe–Si alloys and SiC during carbothermic reduction of RM and its blends. This innovative recycling strategy could be used for extracting value-added resources from iron-lean RMs, thereby enhancing process productivity, cost-effectiveness of alumina regeneration, waste utilization and sustainable developments in the field. Full article

The microstructure evolution and hardness variations of as-fabricated and recrystallized 12Cr oxide dispersion strengthened (ODS) steel after dual-ion (6.4 MeV Fe³⁺ and energy-degraded 1 MeV He⁺) irradiation at 973 K up to 10.6 displacements per atom (dpa) at peak damage and 8900 appm He are investigated. Results show that the oxide particles slightly shrink in the as-fabricated specimen, while they are stable in the recrystallized specimen. Furthermore, larger helium bubbles are trapped at the grain boundaries in the as-fabricated specimen, and the size of helium bubbles in the grains is almost the same for both as-fabricated and recrystallized specimens, indicating that reduction of grain boundaries would reduce the potential nucleation sites and suppress the helium segregation. Moreover, no obvious hardening occurs in the as-fabricated specimen, whereas the hardness increases a little in the recrystallized specimen. Based on the barrier model, the barrier strength factor of helium bubbles is calculated. The value is 0.077, which is much smaller and suggests that helium bubbles seem not to significantly induce irradiation hardening. Full article

To meet the special needs of preventive maintenance for oil and gas well pipelines, this study conducts a geometric dissection of remora suckerfish based on bionics. It combines the biological features with fiberboard tape and uses the discrete element method to construct a particle model of solvent-free, epoxy-reinforced polymer materials, determining relevant parameters. The model accuracy is verified through volumetric density and drop tests, and the optimal parameter combination of the remora-inspired structure is obtained via multi-factor simulation analysis. Comparative tests confirm that the bionic structure enhances stability by approximately 43.29% compared to the original structure, effectively avoiding insufficient strength. It successfully addresses the gravitational segregation and fluid shear caused by uneven coating thickness, ensures stable and reliable interfacial properties of the composite structure during service, and provides strong support for the practical application of related materials in the preventive repair of oil and gas well pipelines. The findings promote the upgrade of oil and gas pipeline maintenance strategies from “passive response” to “active prevention”, laying the core technical foundation for the resilience of energy infrastructure. Full article

Aluminum, boron, and titanium microalloyed into high-strength low-alloy boron steel exhibit a complex interplay, competing for nitrogen, with titanium demonstrating the highest affinity, followed by boron and aluminum. This competition affects the formation and distribution of nitrides, impacting the microstructure and mechanical properties of the steel. Titanium protects boron from forming BN and facilitates the nucleation of acicular ferrite, enhancing toughness. The segregation of boron to grain boundaries, rather than its precipitation as boron nitride, promotes the formation of martensite and thus the through-hardenability. Aluminum nitride is critical in controlling grain size through a pronounced pinning effect. In this study, we employ energy- and wavelength-dispersive X-ray spectroscopy and computer-aided particle analysis to analyze the phase content of 12 high-purity vacuum induction-melted samples. The primary objective of this study is to correctly describe the microstructural evolution in the Fe-Al-B-Ti-C-N system using the Calphad approach, with special emphasis on correctly predicting the dissolution temperatures of nitrides. A multicomponent database is constructed through the incorporation of available binary and ternary descriptions, employing the Calphad approach. The experimental findings regarding the solvus temperature of the involved nitrides are employed to validate the accuracy of the thermodynamic database. The findings offer a comprehensive understanding of the relative phase stabilities and the associated interplay among the involved elements Al, B, and Ti in the Fe-rich corner of the system. The type and size distribution of the stable nitrides in microalloyed steel have been demonstrated to exert a substantial influence on the properties of the material, thereby rendering accurate predictions of phase stabilities of considerable relevance. Full article

The CASTRIP process is an innovative method for producing flat rolled low-carbon and low-alloy steel at very thin thicknesses. By casting steel close to its final dimensions, enormous savings in time and energy can be realized. In this paper, an ultra-high-strength low-alloy corrosion-resistant steel was produced through the CASTRIP process. Microstructure and properties were investigated by means of optical microscopy (OM), scanning electron microscopy (SEM), transmission electron microscopy (TEM), laser confocal microscopy (LSCM), electron backscattered diffraction (EBSD), and tensile testing. The results show that the microstructure is mainly composed of polygonal ferrite, bainite ferrite, and acicular ferrite. The bainite ferrite forms parallel lath bundles nucleating at austenite grain boundaries, propagating perpendicularly into the parent grains. The acicular ferrite exhibits a cross-interlocked morphology preferentially nucleating at oxide/sulfide inclusions. Microstructural characterization confirms that the phase transformation of acicular ferrite and bainite ferrite introduces high-density dislocations, identified as the primary strengthening mechanism. Under the CASTRIP process, corrosion-resistant elements such as Cu, P, Sb, and Nb are completely dissolved in the matrix without grain boundary segregation, thereby contributing to solid solution strengthening. Full article

This study investigated the dynamics and composition of microbial communities within the bioreactors of a two-stage anaerobic system employed for the bioconversion of corn steep liquor, a food processing byproduct, into hydrogen and methane. The high organic matter content of such wastes positions them as valuable substrates for biotechnological applications. The two-stage anaerobic digestion (AD) process was compartmentalized into a hydrogen-producing bioreactor (3 dm³) and a methane-producing bioreactor (15 dm³), each harboring distinct microbial consortia. The system yielded a maximal hydrogen production of 1.02 L/day and a peak methane production of 24.1 L/day with substrate corn steep liquor and cattle manure in a ratio 1:1. Microbial consortia were recognized as critical drivers of AD performance and biofuel yield. This research demonstrated the efficacy of a two-stage approach, segregating the hydrogenic (hydrolysis and acidogenesis) and methanogenic (acetogenesis and methanogenesis) phases, for optimized energy recovery from the co-digestion of corn steep liquor and cattle manure under controlled conditions. Metagenomic sequencing and a subsequent bioinformatics analysis were utilized to characterize the microbial diversity within each bioreactors. These findings contribute to a deeper understanding of the microbial ecology of AD and hold the potential for broader applications in waste-to-energy bioconversion. Full article

The present study aims to investigate the microstructural evolution and local mechanical properties of an AlFe18Si8Cr5Ni2 alloy processed via Powder Bed Fusion–Laser-Based Manufacturing (PBF-LB/M). Designed with a focus on sustainability, this alloy was produced by deriving the necessary elements from AlSi10Mg and 304L steel, two of the most widely used alloys and, consequently, among the easiest materials to source from machining scrap. By leveraging iron, chromium, and nickel from these widespread standard compositions, the alloy mitigates the detrimental effects of Fe contamination in Al-based alloys while simultaneously enhancing mechanical performance. A comprehensive investigation of the impact of rapid solidification and thermal cycling offered novel insights into phase stability, elemental distribution, and local mechanical behavior. In particular, microstructural analyses using scanning electron microscopy (SEM), field emission SEM, energy-dispersive X-ray spectroscopy, X-ray diffraction, and differential scanning calorimetry revealed significant phase modifications post PBF-LB/M processing, including Fe-rich acicular phase segregation at melt pool boundaries and enhanced strengthening phase formation. In addition, nanoindentation mapping was used to demonstrate the correlation between microstructural heterogeneity and local mechanical properties. The findings contribute to a deeper understanding of Al-Fe-Si-Cr-Ni alloy changes after the interaction with the laser, supporting the development of high-performance, sustainable Al-based materials for PBF-LB/M applications. Full article

Low-carbon lath martensite is highly susceptible to hydrogen embrittlement due to the presence of a high density of lath/block boundaries. In this study, I employ a continuum decohesion model to investigate the effects of varying hydrogen concentrations and tensile loads on the cohesive strength of low- and high-angle block boundaries. The thermodynamic properties of the cohesive zone are described using excess variables, which establish a link between atomistic energy calculations and the continuum model for gradual decohesion at a grain boundary. The aim of this study is to develop an in-depth understanding of how hydrogen affects the cohesive strength of block boundaries in a lath martensitic structure by integrating continuum and atomistic computational modeling and to apply the resulting insights to investigate the effects of varying hydrogen concentrations and tensile loads on interface decohesion. I incorporate hydrogen mobility and segregation at low- and high-angle twist boundaries in body-centered cubic (bcc) Fe to quantify the hydrogen-induced effects on progressive decohesion under tensile stress. A constant hydrogen flux through the free surfaces of a bicrystal containing a block boundary is imposed to simulate realistic boundary conditions. The results of the simulations show that, in the presence of hydrogen flux, separation across the block boundaries occurs at a tensile load significantly lower than the critical stress required for rupture in a hydrogen-free lath martensitic structure. Full article

Directed self-assembly (DSA) lithography, a cutting-edge technology based on the self-assembly of block copolymers (BCPs), has received significant attention in recent years. Combining DSA with established lithography technologies, such as extreme ultraviolet (EUV), deep ultraviolet (DUV), electron beam lithography, and nanoimprint lithography, significantly enhances the resolution of target patterns and device density. Currently, there are two commonly used methods in DSA: graphoepitaxy, employing lithographically defined topographic templates to guide BCP assembly, and chemoepitaxy, utilizing chemically patterned surfaces with precisely controlled interfacial energies to direct nanoscale phase segregation. Through novel DSA lithography technology, nanoscale patterns with smaller feature sizes and higher densities can be obtained, realizing the miniaturization of hole and line patterns and pitch multiplication and improving the roughness and local critical dimension uniformity (LCDU). It is gradually becoming one of the most promising and advanced lithography techniques. DSA lithography technology has been applied in logic, memory, and optoelectronic device fabrications. Full article

Adsorbate-induced surface segregation significantly influences the catalytic and electrochemical performance of bimetallic alloys. Using density functional theory (DFT), we investigated Rh segregation in Au–Rh(111) alloys under the influence of adsorbed NO, CO, or O₂. The computational results reveal that these adsorbates can markedly alter Rh segregation trends on the Au–Rh(111) surface. Under vacuum conditions, the Rh atom remains preferentially in the bulk of the alloy; whereas, in the presence of adsorption, it segregates to the topmost layer, where NO has the greatest influence, followed by CO and O₂. Electronic structure analysis and adsorption energy evaluations further reveal that the strength of the surface–adsorbate interactions critically governs the Rh segregation behavior under reactive conditions. These findings establish a theoretical framework for designing Au–Rh alloys as efficient catalysts for CO oxidation. Full article

The mechanical properties of Ir-Nb alloy have been significantly enhanced by the addition of solute Zr, yet there has been no quantitative explanation for this improvement. To address this issue, we investigated it from the perspective of Zr segregation to the Ir/Ir₃Nb interface. The atomic-scale microstructures of three interfaces, namely Ir (100)/Ir₃Nb(100), Ir(110)/Ir₃Nb(110), and Ir(111)/Ir₃Nb(111), were elucidated, along with the precise calculation of their interface energies using an unconventional method. This compensates for the deficiencies of the inaccurate results in calculating the interface energies of earlier prediction. Solute Zr prefers to segregate to the Ir/Ir₃Nb interface by occupying Nb sites on the Ir matrix side, thereby improving the interface adhesion to some extent. High strength of interface region contributes to enhance the mechanical properties of Ir-Nb alloy, which is in agreement with the experimental observation as reported. Full article

As an eco-efficient short-process manufacturing technique for aluminum alloys, twin-belt continuous casting and direct rolling (TBCCR) demonstrates significant production advantages. In this study, an Al-Fe-Si alloy system with different Fe-rich intermetallics (α-AlFe(Mn)Si and β-AlFe(Mn)Si) via TBCCR was developed for new energy vehicle batteries, utilizing the Computer Coupling of Phase Diagrams and Thermochemistry (CALPHAD) technique. Comprehensive microstructure and surface segregation analyses of continuous casted ingots and direct-rolled sheets revealed that the Al-Fe-Si alloy with a combined Fe + Si content of 0.7% and an optimal Fe/Si atomic ratio of 3:1 (FS31) presents optimized mechanical properties: ultimate tensile strength of 145.8 MPa, elongation to failure of 5.7%, accompanied by a cupping value of 6.64 mm. Notably, Mn addition further refined the grain structure of casting ingots and enhanced the strength of both ingots and rolled sheets. Among the experimental alloys, FS14 (optimal Fe/Si atomic ratio of 1:4) sheets displayed the least surface segregation upon Mn incorporation. Through systematic optimization, an Al-Fe-Si-Mn alloy composition (Fe + Si = 0.7%, Fe/Si = 1:4 atomic ratio, 0.8 wt.% Mn) was engineered for TBCCR processing, achieving enhanced comprehensive performance: ultimate tensile strength of 189.4 MPa, elongation to failure of 7.32%, and cupping value of 7.71 mm. This composition achieves an optimal balance between grain refinement, mechanical properties (strength–plasticity synergy), formability (cupping value), and corrosion resistance (corrosion current density). The performance optimization strategy integrates synergistic improvements in strength, ductility, and corrosion resistance, providing valuable guidance for developing high-performance aluminum alloys suitable for the TBCCR process. Full article

The significant phase transformation hysteresis in TiNi alloys limits their performance. To address this, copper (Cu) was added as an alloying element to reduce hysteresis. This study synthesized three compositions of Ti₅₀Ni_50−xCu_x (x = 0, 5, 7 at.%) shape memory alloys (SMAs) via vacuum arc melting to optimize the Cu content. The alloys were homogenized through hot rolling to maintain stable mechanical and shape memory properties. The hot-rolled Ti₅₀Ni₄₅Cu₅ alloy demonstrated excellent shape memory behavior, achieving 100% thermal recovery after one cycle at 4% and 6% strain and 99.2% recovery after six cycles at 4% strain. It also exhibited outstanding mechanical performance, with a tensile strength of 900 MPa and 40% elongation. Microscopic analysis using scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS), electron backscatter diffraction (EBSD), and transmission electron microscopy (TEM) revealed that Cu preferentially segregates at grain boundaries, suppressing the formation of the Ti₂(Ni,Cu) phase. This moderate segregation, combined with hot rolling, promotes the reprecipitation and uniform distribution of phases, reducing the likelihood of premature fracture caused by stress concentration during deformation. The moderate thickness and uniformly distributed martensite, as well as the Type II twins with strong deformation ability, significantly improved the shape memory properties of Ti₅₀Ni₄₅Cu₅. This study provides valuable insights into the microscopic mechanisms influenced by Cu in TiNi alloys and proposes a novel strategy for controlling precipitate phases through adjustments in alloy composition and optimized processing conditions. Full article