Search Results (26)

This work aims to enhance the stability of the Mg/Al₃Y interface through first-principles investigations of low-cost dopants. Density functional theory calculations were employed to systematically examine the bulk properties of Mg and Al₃Y, as well as the structural stability, electronic characteristics, and alloying element effects at the Mg(0001)/Al₃Y(0001) interface. The calculated lattice parameters, elastic moduli, and phonon spectra demonstrate that both Mg and Al₃Y are dynamically stable. Owing to the similar hexagonal symmetry and a small lattice mismatch (~1.27%), a low-strain semi-coherent Mg(0001)/(2 × 2)Al₃Y(0001) interface can be constructed. Three representative interfacial stacking configurations (OT, MT, and HCP) were examined, among which the MT configuration exhibits significantly higher work of adhesion, indicating superior interfacial stability. Differential charge density and density of states analyses reveal pronounced charge transfer from Mg to Al/Y atoms and strong orbital hybridization, particularly involving Y-d states, which underpins the enhanced interfacial bonding. Furthermore, the segregation behavior and adhesion enhancement effects of typical alloying elements (Si, Ca, Ti, Mn, Cu, Zn, Zr, and Sn) were systematically evaluated. The results show that Mg-side interfacial sites, especially Mg₂ and Mg₃, are thermodynamically favored for segregation, with Zr and Ti exhibiting the strongest segregation tendency and the most significant improvement in interfacial adhesion. These findings provide fundamental insights into interfacial strengthening mechanisms and offer guidance for the alloy design of high-performance Mg-based composites. Full article

Understanding how supercritical CO₂ and water interact with mineral surfaces is essential for predicting the stability and sealing performance of geological storage formations. Yet, the combined effects of mineral surface chemistry and confined pore geometry on interfacial structure and fluid dynamics remain insufficiently resolved at the molecular scale. In this study, molecular dynamics simulations were employed to quantify how methylated SiO₂, hydroxylated SiO₂, and kaolinite regulate CO₂–H₂O interfacial behavior through variations in wettability and electrostatic interactions. The results show a clear hierarchy in water affinity across the three minerals. On methylated SiO₂, the water cluster remains spherical and poorly anchored, with a contact angle of ~140°, consistent with the weakest water–surface Coulomb attractions (only −400 to −1400 kJ/mol). Hydroxylated SiO₂ significantly enhances hydration, forming a cylindrical water layer with a reduced contact angle of ~61.3° and strong surface–water electrostatic binding (~−18,000 to −20,000 kJ/mol). Kaolinite exhibits the highest hydrophilicity, where water forms a continuous bridge between the two walls and the contact angle further decreases to ~24.5°, supported by the strongest mineral–water electrostatic interactions (−23,000 to −25,000 kJ/mol). Meanwhile, CO₂–water attractions remain moderate (typically −2800 to −3500 kJ/mol) but are sufficient to influence CO₂ distribution within the confined domain. These findings collectively reveal that surface functionalization and mineral type govern interfacial morphology, fluid confinement, and electrostatic stabilization in the sequence methylated SiO₂ < hydroxylated SiO₂ < kaolinite. This molecular-level understanding provides mechanistic insight into how mineral wettability controls CO₂ trapping, fluid segregation, and pore-scale sealing behavior in subsurface carbon-storage environments. Full article

The thermodynamic instability and relatively low mechanical strength of γ/γ′ phase boundaries in Ni-based single-crystal superalloys compromise the service safety of these materials. The interfacial segregation behavior of alloying elements is expected to enhance the thermodynamic stability and mechanical strength of γ/γ′ phase boundaries. In the present research, first-principles computations grounded in density functional theory were performed to examine the unclarified cosegregation characteristics of W-Re/Cr solutes at the γ-Ni/γ′-Ni₃Al phase boundary, as well as the impacts of such cosegregation on interfacial formation heat and Griffith fracture work. The results indicated that Re and Cr atoms tend to segregate preferentially at the γ-L₁-3.52-cp site within the W-alloyed phase boundary. This phenomenon can be attributed to the attractive interactions between W and Re/Cr, along with the fact that this site exhibits the most negative segregation energy. The thermodynamic stability of W-Re and W-Cr cosegregated phase boundaries is significantly enhanced, being much higher than that of clean or W-segregated phase boundaries, which is ascribed to deeper pseudogaps at the Fermi level. Notably, the preferred fracture path remains in region-1 after cosegregation, as directly evidenced by its lower Griffith fracture work compared to region-2. This disparity is rationalized by charge density analysis, which reveals a pronounced charge accumulation and consequently stronger bonding in region-2. Our results may provide atomistic insights into the solute cosegregation behaviors and their interfacial strengthening and stabilizing effects, and also the interfacial composition manipulation of Ni-based single-crystal superalloys. Full article

Pipeline steels under cyclic loading in corrosive environments are prone to wear and corrosion–wear synergy. Low-dilution, high-reliability Ni-based Cold Metal Transfer (CMT) overlays are therefore required to ensure structural integrity. In this work, three overlay architectures were deposited on L415QS pipeline steel: a single-layer ERNiFeCr-1 coating, a double-layer ERNiFeCr-1/ERNiFeCr-1 coating, and an ERNiCrMo-3 interlayer plus ERNiFeCr-1 working layer. The microstructure, interfacial composition gradients, and dry sliding wear behavior were systematically characterized to clarify the role of interlayer design. The single-layer ERNiFeCr-1 coating shows a graded transition from epitaxial columnar grains to cellular/dendritic and fine equiaxed grains, with smooth Fe dilution, Ni–Cr enrichment, and a high fraction of high-angle grain boundaries, resulting in sound metallurgical bonding and good crack resistance. The double-layer ERNiFeCr-1 coating contains coarse, strongly textured columnar grains and pronounced interdendritic segregation in the upper layer, which promotes adhesive fatigue and brittle spalling and degrades wear resistance and friction stability. The ERNiCrMo-3 interlayer introduces continuous Fe-decreasing and Ni-Cr/Mo-increasing gradients, refines grains, suppresses continuous brittle phases, and generates dispersed second phases that assist crack deflection and load redistribution. Under dry sliding, the tribological performance ranks as follows: interlayer + overlay > single-layer > double-layer. The ERNiCrMo-3 interlayer system maintains the lowest and most stable friction coefficient due to the formation of a dense tribo-oxidative glaze layer. These results demonstrate an effective hierarchical alloy-process design strategy for optimizing Ni-based CMT overlays on pipeline steels. Full article

Electromigration (EM) presents a major reliability challenge in advanced electronic packaging as device scaling and rising power demands lead to higher current densities in solder joints. While eutectic Sn-58Bi solder is widely adopted as a low-temperature alternative for its energy efficiency and compatibility with heat-sensitive substrates, its heterogeneous microstructure renders it vulnerable to EM-induced degradation. This review summarizes recent progress in understanding the EM behavior of Sn-Bi solder joints. We first introduce lifetime prediction models based on Black’s law, emphasizing the influences of current density, Joule heating, and thermomigration. Subsequently, the microstructural mechanisms accelerating degradation, including phase segregation and the coarsening of intermetallic compounds (IMCs), are examined. Various alloying strategies are evaluated for their effectiveness in strengthening the solder matrix and suppressing atomic diffusion to improve EM resistance. The critical role of substrate metallization is also discussed, comparing how different surface finishes affect interfacial reactions and joint lifetimes. Additionally, operational methods such as current polarity reversal are explored as potential pathways to mitigate degradation. Finally, we conclude that the EM reliability of Sn-Bi solder joints depends on the combined effects of alloy chemistry, interfacial reactions, and operating conditions, and we suggest future research directions in advanced modeling and material design for next-generation electronic applications. Full article

Clove oil is an essential oil used in food and pharmaceutical applications, with a market value of 300+ million dollars per year. Microemulsions have been used as effective clove oil delivery vehicles and could also be used to develop new extraction processes from clove buds. Eugenol, the main component of clove oil, is a polar oil that behaves as a surfactant and as an oil. This bifunctional behavior makes formulating clove oil microemulsions a challenging task. Here, we used a version of the Hydrophilic–Lipophilic Difference (HLD) + Net-Average Curvature (NAC) model that incorporates the bifunctional polar oil model to predict and fit the phase behavior of lecithin (surfactant) + polyglycerol-10 caprylate (hydrophilic linker) microemulsions using mixtures of heptane and clove oil as the oil phase. Using HLD-NAC parameters from the literature, the predicted HLD-NAC curves reproduced the expected phase transitions and the trends in Eugenol segregation toward the surfactant layer. Using these literature parameters as an initial guess to fit the experimental phase volumes produced accurate calculated phase volumes, and predicted interfacial tensions. This work demonstrates the application of heuristics and databases of HLD-NAC parameters in predicting the complex phase behavior of surfactant–oil–water (SOW) systems. Full article

Lanthanum-cerium rare earth (RE) elements play a vital role in metallurgy as essential microalloying elements. Their addition significantly modifies inclusion characteristics, enhances mechanical properties, and improves corrosion resistance. This review emphasizes the distinct and synergistic roles of lanthanum (La) and cerium (Ce) in steel at the atomic scale, elucidated through first-principles calculations based on density-functional theory (DFT). The primary focus includes the nucleation mechanisms and characteristics of rare earth inclusions, the solid solution and segregation behavior of rare earth atoms, and their microalloying effects on electronic structure and interfacial bonding. Although both elements form stable inclusions Re₂O₃ and ReAlO₃ and exhibit grain refinement effects, Ce exhibits a unique dual valence state (Ce³⁺/Ce⁴⁺). This results in nucleation behavior and oxide stability for Ce ions that differ slightly from those of La. Both elements alter the electronic structure of the Fe matrix through hybridization with d-orbitals, reducing magnetic moment and enhancing toughness. Compared to other alloying elements, La and Ce exhibit unique behaviors due to their large atomic radii and high chemical reactivity, which influence their solid solubility, segregation tendencies, and interactions with other atoms such as Cr, C, and N. Finally, this paper discusses the challenges that exist when first-principles computational methods are used to study the mechanism of action of RE elements in steel, and proposes measures and methods to address these challenges, aiming to provide an in-depth understanding of the mechanism of action of REs in steel at the microscopic level and to promote the application of computational chemistry in the field of metallurgy. Full article

This study concerns the evaluation of adhesive and wettability energetic signatures of a model orthodontic wire exposed to commercial mouthrinses. The surface wetting properties were evaluated from the contact angle hysteresis (CAH) approach applied to dynamic contact angle data derived from the original drop on a vertical filament method. Young, advancing, receding CA apart from adhesive film pressure, surface energy, work of adhesion, etc. were chosen as interfacial interaction indicators, allowing for the optimal concentration and placement of the key component(s) accumulation to be predicted for effective antibacterial activity to eliminate plaque formation on the prosthetic materials. Surfactant compounds when adsorb at interfaces confer rheological properties to the surfaces, leading to surface relaxation, which depends on the timescale of the deformation. The surface dilatational complex modulus E, with compression elasticity E_d and viscosity E_i parts, determined in the stress–relaxation Langmuir trough measurements, exhibited the viscoelastic surface film behavior with the relaxation times (0.41–3.13 s), pointing to the vertically segregated film structure as distinct, stratified layers with the most insoluble compound on the system top (as indicated with the 2D polymer film scaling theory exponent y = 12.9–15.5). Kinetic rheology parameters could affect the wettability, adhesion, and spreading characteristics of mouthrinse liquids. Full article

As a contactless physical field, a steady magnetic field (SMF) is capable of acting on substances, which leads to changes in physical and/or chemical properties and to further influencing thermodynamic and kinetic behaviors at macroscopic, mesoscopic, and microscopic scales. The application of the SMF to material science has evolved into an important interdisciplinary field—the Electromagnetic Processing of Materials (EPM). Therein, the implementation of the SMF for the solidification of metals and alloys has been increasingly given attention. The SMF was found to regulate nucleation, crystal growth, the distribution of solutes and structure morphology during alloy solidification via various magnetic effects, such as magnetic damping, the thermoelectric magnetic effect, magnetic orientation and magnetically controlled diffusion. In this review, we briefly summarize the main SMF effects and review recent progress in magnetic field-assisted solidification processing, including nucleation, dendritic growth, solute segregation and interfacial phenomena. Finally, future perspectives regarding controlling alloys’ solidification using an SMF are discussed. Full article

To provide insight into the interface structure in Ti particle-reinforced Mg matrix composites, this study investigates the inherent Mg/Ti interface structure formed during the solidification of supercooled Mg melt on a (0001)Ti substrate using ab initio molecular dynamics (AIMD) simulations and density function theory (DFT) calculation. The resulting interface exhibits an orientation relationship of ${\left(0001\right)}_{\mathrm{Mg}}{//\left(0001\right)}_{\mathrm{Ti}}$ with a lattice mismatch of approximately 8%. Detailed characterizations reveal the occurrences of ${\left(0001\right)}_{\mathrm{Mg}}$ plane rotation and vacancy formation to overcome the lattice mismatch at the inherent Mg/Ti interface while allowing Mg atoms to occupy the energetically favorable hollow sites above the Ti atomic layer. The atomic diffusion behaviors of rare-earth elements Gd and Y at the Mg/Ti interface was examined using the climbing image nudged elastic band (CI-NEB) method, demonstrating a strong segregation tendency towards the interface promoted by the inherent interface structure. Additionally, the calculated Griffith work indicates enhanced interfacial adhesion due to the segregation of Gd and Y, which is beneficial for the mechanical properties of the composite. Full article

Complex oxide–carbonitrides (MgO-Ti(CN), Al₂O₃-Ti(CN), and MgO·Al₂O₃-Ti(CN)) are the most common non-metallic inclusions presented in cast and wrought superalloys. In this work, a coupled kinetics model was proposed to predict the complex oxide–carbonitride inclusion’s precipitation behavior during the solidification of superalloys. This model takes into account thermodynamics, micro-segregation, heterogeneous nucleation in the inter-dendritic liquid, and growth controlled by the diffusion of solute elements and kinetics of interfacial reaction. The results demonstrated that both the cooling rate and nitrogen content take significant effects on the final size of complex oxide–carbonitride inclusions, as the former controls the total growth time and the latter determines the initial precipitation temperature. In comparison, the particle size of primary oxides shows a negligible impact on the final size of complex inclusions. The practice of an industrial vacuum arc remelting confirmed that the inclusion size variation predicted by the present model is reasonably consistent with the experimental results. Full article

The interface connects the reinforced phase and the matrix of materials, with its microstructure and interfacial configurations directly impacting the overall performance of composites. In this study, utilizing seven atomic layers of Mg(0001) and Ti(0001) surface slab models, four different Mg(0001)/Ti(0001) interfaces with varying atomic stacking configurations were constructed. The calculated interface adhesion energy and electronic bonding information of the Mg(0001)/Ti(0001) interface reveal that the HCP2 interface configuration exhibits the best stability. Moreover, Si, Ca, Sc, V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Sn, La, Ce, Nd, and Gd elements are introduced into the Mg/Ti interface layer or interfacial sublayer of the HCP2 configurations, and their interfacial segregation behavior is investigated systematically. The results indicate that Gd atom doping in the Mg(0001)/Ti(0001) interface exhibits the smallest heat of segregation, with a value of −5.83 eV. However, Ca and La atom doping in the Mg(0001)/Ti(0001) interface show larger heat of segregation, with values of 0.84 and 0.63 eV, respectively. This implies that the Gd atom exhibits a higher propensity to segregate at the interface, whereas the Ca and La atoms are less inclined to segregate. Moreover, the electronic density is thoroughly analyzed to elucidate the interfacial segregation behavior. The research findings presented in this paper offer valuable guidance and insights for designing the composition of magnesium-based composites. Full article

In 6000-series Al-Mg-Si alloys, Zn is commonly added to enhance the aging response for improved properties. However, the segregation of Zn to interfaces and its interaction mechanisms with strengthening phases remain unclear. Combining experiments and theoretical calculations, we systematically investigated Zn segregation behavior at the β″/Al interfaces in Al-Mg-Si alloys. Using a modified β″-Mg₅Al₂Si₄ model, we determined that the interface (100)_β″//(130)_Al has a slightly smaller formation energy of 1.06 kJ/mol, while (001)_β″//($\overline{3}$20)_Al has a relatively smaller interfacial energy of 116 mJ/m². HAADF-STEM analysis revealed these interfacial morphologies and atomic distributions, showing that Zn atoms not only enter the β″ phase but are also inclined to segregate at the interfaces by occupying the Si3/Al sites. Furthermore, the stability of the β″/Al interfaces and the Zn segregation behavior are well explained at the atomic scale, with calculations showing that stronger hybridization between Zn-3d and Si-3s orbitals facilitates Zn segregation at the interfaces. Full article

CO₂ flooding is a pivotal technique for significantly enhancing oil recovery in low-permeability reservoirs. The movement and sweeping rules at the front of CO₂ flooding play a critical role in oil recovery; yet, a comprehensive quantitative analysis remains an area in need of refinement. In this study, we developed 1-D and 2-D numerical simulation models to explore the sweeping behavior of miscible, immiscible, and partly miscible CO₂ flooding patterns. The front position and movement rules of the three CO₂ flooding patterns were determined. A novel approach to the contour area calculation method was introduced to quantitatively characterize the sweep coefficients, and the sweeping rules are discussed regarding the geological parameters, oil viscosity, and injection–production parameters. Furthermore, the Random Forest (RF) algorithm was employed to identify the controlling factor of the sweep coefficient, as determined through the use of out-of-bag (OOB) data permutation analysis. The results showed that the miscible front was located at the point of maximum CO₂ content in the oil phase. The immiscible front occurred at the point of maximum interfacial tension near the production well. Remarkably, the immiscible front moved at a faster rate compared with the miscible front. Geological parameters, including porosity, permeability, and reservoir thickness, significantly impacted the gravity segregation effect, thereby influencing the CO₂ sweep coefficient. Immiscible flooding exhibited the highest degree of gravity segregation, with a maximum gravity segregation degree (GSD) reaching 78.1. The permeability ratio was a crucial factor, with a lower limit of approximately 5.0 for reservoirs suitable for CO₂ flooding. Injection–production parameters also played a pivotal role in terms of the sweep coefficient. Decreased well spacing and increased gas injection rates were found to enhance sweep coefficients by suppressing gravity segregation. Additionally, higher gas injection rates could improve the miscibility degree of partly miscible flooding from 0.69 to 1.0. Oil viscosity proved to be a significant factor influencing the sweep coefficients, with high seepage resistance due to increasing oil viscosity dominating the miscible and partly miscible flooding patterns. Conversely, gravity segregation primarily governed the sweep coefficient in immiscible flooding. In terms of controlling factors, the permeability ratio emerged as a paramount influence, with a factor importance value (FI) reaching 1.04. The findings of this study can help for a better understanding of sweeping rules of CO₂ flooding and providing valuable insights for optimizing oil recovery strategies in the field applications of CO₂ flooding. Full article

TC17 titanium alloy is widely used in the aerospace industry, but its combustion behavior and microstructure after combustion are rarely investigated. Herein, the ignition critical oxygen pressure, combustion velocity, and microstructure after the combustion of TC17 titanium alloy were investigated by promoted ignition combustion tests under an oxygen-enriched environment. The results indicated that there were three stages, ignition, splash, and flame propagation, for the combustion process of the TC17 alloy. As compared to TC11 titanium alloy, the TC17 titanium alloy exhibited a similar ignition critical oxygen pressure with the same size, but an obviously faster burning rate, which followed a power law relationship with the oxygen pressure. The segregation of Cr, Mo, and Al was observed in the interdendritic phase of the melting zone and the interface between the melting zone and the heat-affected zone. The segregation of Cr at the liquid/solid interface can be responsible for accelerating the burning kinetic of the TC17 alloy by decreasing the interfacial temperature. Full article