Rare-earth (RE) zirconates and tantalates are promising candidates for next-generation thermal barrier coatings (TBCs) due to their high-temperature stability and low thermal conductivity. However, the substantial compositional complexity introduced by multiple RE element substitutions poses significant challenges for systematic property optimization. To address these challenges, a high-throughput, data-driven computational framework was employed to systematically investigate and compare structural stability, thermodynamic properties, lattice thermal conductivity (kappa(L)) and fracture toughness (K-IC) of RE2Zr2O7 and RE3TaO7 oxides (RE = Sc, Y, La similar to Lu) in their pyrochlore and Weberite-type structures, respectively. kappa(L) and intrinsic K-IC were systematically evaluated using phonon-scattering and Griffith-based models. The results reveal that RE3TaO7 exhibits consistently lower kappa(L) than RE2Zr2O7 due to its low symmetry, heavier atomic masses and higher structural disorder. Interestingly, theoretical predictions indicate slightly higher intrinsic K-IC in RE2Zr2O7, which is attributed to its ordered vacancy sublattice and symmetric bonding. In contrast, experimental data often report superior K-IC for RE3TaO7, likely due to extrinsic microstructural effects not captured in idealized calculations. Correlation and SHapley Additive exPlanations analyses further reveal that bond energy, charge disorder and bond-length heterogeneity are key descriptors governing kappa(L) and K-IC. These findings provide mechanistic insight into structure-property relationships and offer a predictive framework for the rational design of RE oxide TBC materials.

The effects of alloying elements on hydrogen embrittlement (HE) resistance of nickel-based single-crystal superalloys (Ni-SXs) are investigated through first-principles calculations and macro-mechanical experiments. The segregation of hydrogen at the gamma/gamma ' interface leads to the degradation of interfacial cohesive strength and vacancy formation energy. Analysis of bonding charge density reveals that hydrogen-induced decohesion stems from the weakening of interatomic bonds between the first-nearest-neighboring atoms. The tensile-fracture morphology demonstrates that the growth and coalescence of micro-voids near crack tips promote hydrogen-assisted crack propagation. Among the investigated alloying elements, Re preferentially segregates at the interface and exerts pronounced inhibition of hydrogen-enhanced decohesion and vacancy formation through the formation of strong Ni-Re bonds. Consequently, Re improves the HE resistance of Ni-SXs by inhibiting hydrogen-induced cracks and micro-voids. The current work extends the understanding of HE mechanisms in Ni-SXs and provides theoretical guidance for designing superalloys with exceptional HE resistance.

Superlubricity in two-dimensional van der Waals materials arises from moire superlattices (MSL) that suppress sliding friction via periodic potential cancellation. However, a structure-property correlation linking the geometric and physical characteristics of MSL distortions to sliding energy barrier and tribological performance remains lacking. Here, the tribological performances of bilayer transition metal dichalcogenides (TMDs) including MoSJ, WSJ, MoSeJ, and WSeJ are systematically investigated at twist angles of 0 degrees, 13.17 degrees, 21.79 degrees, and 32.20 degrees. The results demonstrate that the sliding energy barrier is governed by the interplay among MSL-induced lattice distortion, electronic localization, and interlayer-spacing modulation. Specifically, the intrinsic bonding strength is found to be highly sensitive to both chalcogen species and twist angles. While Se-containing systems exhibit stronger intralayer electron localization and enhanced interlayer charge-density fluctuations, S-based systems display comparatively weaker electronic modulation. At 13.17 degrees, pronounced d-orbital localization strengthens interlayer coupling, resulting in the highest sliding energy barriers. In contrast, at 21.79 degrees and 32.20 degrees, the reduced area of strongly coupled stacking regions, together with the enlarged interlayer spacing, weakens interlayer interactions, thereby facilitating low-energy sliding pathways. Accordingly, WSJ at 32.20 degrees is predicted to exhibit the lowest sliding barrier, owing to an optimal balance between charge localization and interlayer separation. By establishing a quantitative correlation among sliding energy barriers, interfacial orientations, and material compositions, this study elucidates the MSL-driven lubrication mechanism and provides theoretical guidance for the rational design of advanced lubricants.

The sluggish aging response of Inconel 625 alloy has long limited its precipitation strengthening potential, restricting its application in high-demand environments. Conventional γ″ precipitation requires hundreds of hours of thermal exposure, making the process highly time-inefficient. To address this challenge, short-time stress aging was employed to accelerate precipitation kinetics and enhance mechanical performance. Stress-free and stress aging treatments were conducted at 650°C for 50-200 h, and the γ″ precipitation behavior was examined using TEM, EBSD, and first-principles calculations. Stress aging promoted rapid γ″ nucleation, producing a high precipitate number density and fine morphology. Compared with 200 h of stress-free aging, stress aging for only 50 h and 150 h increased the yield strength by 105.8 MPa (16.0%) and 175.9 MPa (26.6%), respectively, while maintaining comparable ductility. The refined γ″ precipitates restricted dislocation slip and promoted the activation of low-Schmid-factor slip systems, stacking faults, and deformation twinning, thereby achieving a superior strength-ductility synergy. These results demonstrate that short-time stress aging is a precise and time-efficient strategy for tailoring γ″ precipitation, providing new insights into microstructure design and performance optimization of Ni-based superalloys.

Under extreme service conditions, adiabatic shear banding critically limits the performance of titanium alloys in warhead applications, creating an urgent demand for strategies to achieve strength-ductility synergy. In this work, a knowledge-enabled data-driven multi-objective optimization framework is proposed to investigate the composition of near-alpha titanium alloys under high strain rates. By integrating domain knowledge with twelve machine learning models, key performance parameters (KPPs) governing strength are identified through feature engineering, including strain rate, Fermi energy, and phase formation parameters, while ductility is controlled by the KPPs of strain rate, bulk/shear modulus (B/G) ratio, and mixing enthalpy. Using a gradient boosting regression tree model for strength prediction [test the coefficient of determination (R2) = 0.91] and a random forest model for ductility prediction (test R2 = 0.82), the nondominated sorting genetic algorithm II (NSGA-II) is integrated to identify 14 Pareto-optimal alloys from a pool of 200,000 candidate compositions of near-alpha titanium alloys (Ti-Al-V-Mo-Zr-Sn system). A breakthrough combination of 1,600 MPa dynamic compressive strength and 26% ductility at a strain rate of 3,000 s-1 is achieved, which is superior to that of the TA15 alloy, as confirmed by a constitutive equation model. This framework successfully designs novel near alpha-titanium alloys with strength-ductility synergy through knowledge-driven feature engineering and multi-objective optimization algorithms, establishing a new paradigm for the intelligent design of titanium alloys under extreme conditions.

With the development of nuclear energy technology, titanium alloys have gradually become important candidates for the new generation of nuclear engineering structural materials due to their excellent properties such as light weight, high strength, and corrosion resistance. The evolution of irradiation–induced vacancy dominates the structural stability and service life of titanium alloys. Conventional experimental techniques are constrained by limited spatial resolution, narrow time scales and high testing costs, making it difficult to fundamentally clarify the intrinsic nature of vacancy formation. In this work, first–principles calculations are employed to systematically investigate the vacancy formation mechanism and electronic structure characteristics of hcp Ti–6Al–4V and Ti–5Al–3V–3Zr–0.7Cr alloys. The results reveal that the vacancy formation energy significantly depends on the local atomic configuration and the differences in lattice distortion. In the Al–rich environment, vacancies are more difficult to form compared to the V–rich environment. Vacancies cause local charge redistribution and changes in electronic orbital hybridization. It is worth noting that Va–Ti and Va–Zr produce markedly stronger perturbations to the electronic structure than Va–Al, Va–V and Va–Cr. Additionally, vacancies tend to aggregate to form vacancy clusters, which will aggravate irradiation damage and degrade material properties. This study provides microscopic mechanism support for understanding the point defect behavior of titanium alloys in irradiation environments and offers a theoretical basis for the design and optimization of new high–stability nuclear materials.

In this study, we investigate the influence of in-plane rotational symmetry breaking on the thermoelectric properties of homobilayer WS 2 using first-principles calculations combined with the non-equilibrium Green's function approach.

Silicon (Si) is considered a highly promising anode material for lithium-ion batteries (LIBs) due to its ultrahigh theoretical capacity. However, its practical application is hindered by severe volume expansion, unstable solid electrolyte interphase (SEI) formation, and sluggish ion/electron transport. In this study, we design a porous silicon anode with a high-temperature asphalt-derived carbon layer, constructing a robust Si-C interface that synergistically addresses these challenges. The porous framework buffers mechanical stress, while the carbon shell enhances electrical conductivity and stabilizes interfacial reactions. Comprehensive characterizations including SEM, TEM, XPS, and in situ EIS, as well as theoretical calculations, reveal that the engineered Si-C interface facilitates lithium-ion diffusion and suppresses SEI degradation. The resulting Si@C composite anode exhibits an Initial Coulombic Efficiency (ICE) of 86.5 %, a reversible capacity of 1015 mAh center dot g- 1 after 100 cycles at 0.2 A center dot g- 1, and maintains 690 mAh center dot g- 1 even at a high current density of 5 A center dot g- 1. This work demonstrates an effective interfacial engineering strategy that integrates structural stability and transport efficiency, providing new insights for the rational design of advanced high-performance Si-based anodes.

ABSTRACT In high‐power electronic packaging, Cu/diamond composites are attractive heat‐spreader candidates owing to diamond's ultrahigh thermal conductivity. However, their practical thermal performance is often limited by the intrinsically low thermal boundary conductance (TBC) at Cu/diamond interfaces, which can be improved by introducing a manufacturable carbide interlayer. To elucidate the phonon‐mediated interfacial thermal transport mechanisms affected by interlayer structures, the present work performs a systematic analysis based on density functional theory (DFT) and the diffuse mismatch model (DMM). The results reveal that TBC is jointly determined by phonon group velocity, PDOS overlap, transmission probability, and the effective participating frequency range, providing qualitative criteria for selecting carbide interlayers. The analysis further indicates that neglecting optical–phonon contributions and restricting phonon branch conversion can substantially underestimate TBC. The interfacial phonon transport is highly sensitive to interlayer thickness and composition: When thickness control is challenging, high‐thermal–conductivity carbides (B4C and WC) better retain interfacial thermal conductance (ITC) at large thickness. Residual B or Cr can provide an additional phonon‐coupling pathway and further improve ITC. This work deepens the understanding of phonon‐mediated interfacial thermal transport and provides mechanistic guidance for interlayer design in Cu/diamond heat spreaders.

In this work, equivalent-based phase diagram (EPD) of ternary Ti-[Al]eq-[Mo]eq based on Mo equivalents ([Mo]eq) and Al equivalents ([Al]eq) is proposed to efficiently and precisely predict thermodynamic properties of multicomponent Ti alloys using the calculation of phase diagrams (CALPHAD) method. Here, [Mo]eq-type solutes include Mo, Nb, W, Ta, V, Mn, Cr, Ni, Fe, and Co, whereas [Al]eq-type elements include Al, Sn, Zr, O, N, and C. [Mo]eq and [Al]eq allow convenient investigation of their effects on phase transformation, phase constituents, and phase stability in Ti alloys. Moreover, two tailored methods are developed to calculate [Mo]eq for β and α α + β titanium alloys. The phase equilibrium relationships across temperature and equivalents for the TA, TB, and TC series Ti alloys are characterized via isothermal sections, vertical sections, and phase fractions. These predicted thermodynamic properties (α, β, α2 phases) are validated and compared with those from the conventional CALPHAD method, including phase fractions and β transformation temperature (BTT). A higher [Mo]eq enhances the stability of the β phase, while a higher [Al]eq increases the tendency of brittle α2 phase precipitation. Reduction of the multicomponent Ti alloy composition space onto a two-dimensional [Mo]eq [Al]eq parameter domain strengthens the application of the conventional CALPHAD method in Ti alloys, thus better resolving the complexity of Ti alloy composition design and improving understanding of phase engineering.

Cracks and fractures that occur in NiCr electric heating alloys during forging constitutes a primary challenge affecting the yield rate and service performance. In this work, we investigated the primary causes of crack formation during forging and the precipitation mechanism of AlN in Cr20Ni80 alloy through microscopic analysis and nucleation kinetics. Key findings reveal that forging cracks may primarily originate from the aggregation of brittle second-phase particles (rare earth oxides and AlN compounds), at grain boundaries. Al forms strengthening phases in the alloy matrix. When [Al]>2.5%, the excessive formation of the gamma ' strengthening phase induces severe hardening and markedly reduces the alloy's hot workability. The initial precipitation temperature of the AlN is 1320 degrees C, and the maximum molar fraction of precipitation is 1.8 & times; 10(-3). The critical nucleation energy for grain boundary nucleation in AlN is lower than that for dislocation nucleation and homogeneous nucleation. Kinetic modeling identified grain boundary nucleation is the primary pathway for AlN precipitation. By optimizing the composition ratio and refining the heat treatment and forging protocols, the brittleness induced by second-phases precipitation was suppressed. The high-temperature oxidation resistance and mechanical properties of the Cr20Al2Ni78 alloy have been enhanced, notably exhibiting enhanced tensile strength. This work provides critical guidance for improving the mechanical properties and increasing manufacturing efficiency and yield in Ni-based superalloys.

ABSTRACT In the development of advanced nuclear fuels, we investigated how transition metals (TM = Nb, Ta, Zr) affect the thermodynamic and electronic properties of thorium monocarbide (ThC) using first‐principles calculations. We modeled six ternary carbide compositions (Th1−xTMx)C with x = 0.1 and 0.2 to predict key properties including heat capacity, entropy, Gibbs free energy, and bulk modulus across 0 K–1800 K. Results show that (Th1−xTax)C has the lowest equilibrium energy and smallest volume, whereas (Th1−xZrx)C maintains the highest thermal conductivity and mechanical rigidity. Notably, (Th0.8Ta0.2)C exhibits significant phonon scattering and structural softening. Bonding charge density analysis reveals strong covalent Nb‐C bonds and intensive Zr‐C interactions, providing critical atomic‐level insights to accelerate development of next‐generation Th‐based nuclear fuels.

In this work, a series of TiZrHfNbAlx (x = 0, 0.2, 0.4, 0.6, 0.8, 1.0) refractory high-entropy alloys (RHEAs) are synthesized by vacuum arc-melting techniques, and the effect of Al concentration on microstructure and wear properties were investigated. All alloys exhibit a single BCC structure. Interestingly, when x reaches 0.8, a new ordered BCC phase appears. As the increase in Al content, the hardness increased from 245 HV to 447 HV and the compressive yield strength (CYS) increased from 572 MPa to 1468 MPa for TiZrHfNb and TiZrHfNbAl1.0 RHEAs, respectively. Meanwhile, the addition of Al significantly enhances the wear resistance of the RHEAs, the wear volume of TiZrHfNbAl1.0 alloy decreased by 37.5 % in contrast with TiZrHfNb alloy. The above excellent performance of the TiZrHfNbAl1.0 alloy was attributed to the synergistic effect of solid solution strengthening, ordered phase strengthening and a transformation of the wear mechanism.

ABSTRACT The need to simplify processing routes and improve processing efficiency motivates the development of time‐efficient methods for inducing the columnar‐to‐equiaxed transition (CET) during solidification while tailoring material performance. Conventional multistep CET approaches are time‐consuming and often struggle to simultaneously regulate thermal conditions, grain morphology, phase evolution, and functional properties, making it difficult to balance structural and functional properties. Here, we propose a one‐step magnetic‐field‐assisted solidification strategy to achieve CET in the low‐cost Al 0.5 CoCrFeNi high‐entropy alloy (HEA) within 2 h, reducing the processing time by up to 93% while simultaneously enhancing its mechanical and magnetic responses. The combined effects of thermo‐electric‐magnetic convection (TEMC) and thermoelectric magnetic force (TEMF) may modify local heat transport and promote dendrite fragmentation near the solid–liquid interface. These effects facilitate CET with a more pronounced [100] orientation, leading to improved mechanical and magnetic responses. Under optimized conditions, the hardness of the FCC phase increased by 9%, the magnetization increased by 10.5%, and the coercivity decreased by 21.1%. Meanwhile, the BCC region exhibited a Young's modulus of 159.8 GPa and a hardness of 6.01 GPa. Our work offers a streamlined and composition‐preserving strategy for promoting CET with simultaneous mechanical and magnetic enhancements, advancing alloy development for microstructure and property control in materials processing.

In this work, the optimized process parameters of material extrusion are used to print ceramics containing various typical-shaped structures (triangular, square, hexagonal, and circular) and evaluated for precision. Typical multishaped ceramics are printed by selecting optimized process parameters, and the dimensional shrinkage of different shapes are measured. Based on the dimensional shrinkage results, the typical multishaped ceramics combining nonuniform compensation design is printed to evaluate the dimensional precision, straightness, angles, and roundness of the internal tiny shapes, including triangular, square, hexagonal, and circular. The results show the superior levels of the nozzle inner diameters are from 0.41 to 0.61 mm, and height to diameter ratios are from 50% to 70%, filling rates are from 60% to 100%, and printing speeds are from 15 to 25 mm s-1. Typical multishaped ceramics printed using the optimized parameters has a total dimensional shrinkage less than 8% for large shapes, while a dimensional shrinkage above 11% for tiny shapes. After nonuniform dimensional compensation design for different tiny shapes, the deviations from the desired dimensions are reduced to within 3%. In addition, straightness, angles and roundness deviations are within 90 mu m, 3.50 degrees, and 160 mu m, respectively, indicating that the ceramics possess good dimensional and shape precision.

Multicomponent carbides, as a novel type of nuclear fuel, have attracted significant attention both domestically and internationally due to their excellent physical and chemical properties, such as high melting point, high hardness, and high-temperature stability. However, experimental measurements are expensive, complex, and subject to many uncertainties. In this work, high-throughput first-principles calculations were employed to systematically investigate the thermodynamic properties of (ThNb)C, (ThTa)C, and (ThZr)C. In addition, data from transition metal monocarbides of group IV and V were used for comparison. The impact rules of adding different elements to ThC on fundamental properties such as volume modulus, entropy, Gibbs free energy, and lattice thermal conductivity. With increasing temperature, the heat capacity value of (ThTa)C reached 35.06 J/ (mol & sdot;K) and the entropy contribution of (ThTa)C was higher than that of (ThNb)C and (ThZr)C, indicating that (ThTa)C was more stable at high temperatures. Due to its larger volume modulus and lattice thermal conductivity, (ThZr)C has been found to have extensive application potential in the engineering field.

High-temperature oxidation can precipitate chemical and mechanical degradations in materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms behind high-temperature oxidation and enhancing the oxidation resistance of thermal structural materials are endeavors of significant technical and economic value. Addressing these challenges often involves dissecting phenomena that span a broad range of scales, from micro to macro, a task that can prove challenging and costly through in-situ experimental approaches alone. Advancements in computational techniques have revolutionized the study of high-temperature oxidation. Various calculation and simulation methodologies now offer the means to rapidly acquire data with cost efficiency, providing a powerful complement to traditional experimental research. This review concentrates on the evolution and utility of these computational approaches in the domain of high-temperature oxidation. It underscores the critical role of calculation and simulation in materials science, offering insights into mass transport, mechanical failure, chemical reactions, and other multi-scale phenomena associated with oxidation processes. In this context, detailed discussions are presented on computational analyses at both atomic and mesoscopic levels, elucidating their respective contributions to our understanding of high-temperature oxidation mechanisms. Furthermore, the review highlights the impact of high-throughput computing in streamlining research and development processes, facilitating a more expedited exploration of innovative solutions in materials science. Through these discussions, the review aims to illustrate the indispensable nature of computational methods in advancing our comprehension and management of high-temperature oxidation phenomena.

The magnetic field, along with temperature, significantly affects the mechanism of phase transformation, requiring detailed quantitative analysis. In this study, the influence of a magnetic field on the gamma-alpha (austeniteferrite) isokinetic phase transformation process of an Fe-1wt% Cu alloy was quantitatively analyzed through kinetics analysis by in-situ magnetization measurement. The kinetic calculation results demonstrate that the magnetic field accelerates the gamma-alpha phase transformation, leading to shorter transformation time, increased transformation rate, and grain refinement. Quantitative analysis of Avrami exponent, driving force, nucleation barrier and activation energy directly indicates that the magnetic field induces a shift from a site saturation nucleation mode to a continuous nucleation mode, increases the driving force of phase transformation, and reduces the nucleation barriers and activation energy, ultimately resulting in a higher nucleation rate, faster phase transformation rate, and more uniform and finer grain structure. Simultaneously, the magnetic field alters the impingement mode during isokinetic phase transformation, shifting it from anisotropic growth impingement to randomly dispersed nuclei impingement.

Transition metal borides as a kind of novel multifunctional superhard material remain inferior in hardness compared with traditional superhard material. To this end, this study proposes a novel approach to enhance their hardness through a synergistic hard mechanism. The large‐scale superhard WB 4 bulk is synthesized by modulating the boron isomers (β‐B→ T ‐B phase transition) at mild temperature and press conditions using a spark plasma sintering technique. The results show that WB 4 ‐ T B bulk is composed of nanosized WB 4 grains and T ‐B grains with a high density of stacking faults and grain boundary distortions, which exhibits a Vickers microindentation hardness of 63.1 GPa (0.49 N load) that is a 37% enhancement over the conventional WB 4 (≈46.2 GPa), surpassing all reported transition metal borides and approaching the performance of covalent superhard materials. The synergistic effects of fine grain hardening, generation of superhard T ‐B phase, and grain boundary strengthening inhibit dislocation motion and crack extension. This work provides a promising paradigm for designing new materials with both superhard and functional properties.

Precipitation-strengthened high entropy alloys (HEAs) exhibit excellent strength-ductility combinations due to precipitation hindering dislocation gliding and work hardening ability of the matrix. However, the effect of compositions on the microstructure and related deformation mechanism of HEAs is still unclear. In this study, we developed two types of L12 -strengthened Al5 Ti8 Fex (CoNi)86.9-x B0.1 ( x = 17, 28) HEAs to study the effect of Fe content on the deformation mechanism. Our results reveal that an increased Fe concentration substantially increases the strength and ductility of Al5 Ti8 Fex (CoNi)86.9-x B0.1 HEAs at room temperature. For the Al5 Ti8 Fe17 (CoNi)69.9 B0.1 HEA, the presence of a large amount of ordered L12 phase leads to strain strengthening governed by dynamically refined slip bands. For the Al5 Ti8 Fe28 (CoNi)58.9 B0.1 HEA, the increasing Fe content raises the stacking fault energy of the matrix and reduces the stability of the FCC matrix, making it less stable than the BCC structure. Additionally, the reduced volume fraction of the ordered L12 precipitated phase and the increased stack fault energy of the FCC matrix lead to an increase in the cross-slip frequency during deformation, which in turn promotes avalanche glide of dislocations on highly stressed crystallographic slip planes and the generation of microbands. The microbands and phase transformation inside the microbands promote the strain strengthening, resulting in enhanced strength and ductility. These findings clarify the effect of the Fe content on the deformation behaviours and provide new insight into the formation mechanism of microbands in precipitationstrengthened HEAs, which will open new avenues for the design of ultra-strong yet ductile alloys in the future. (c) 2024 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.