Atomic Size Difference Research Articles

Exceptional High-Temperature Strength of a Mo-11%Hf binary alloy

The Mo-rich side of the Mo-Hf binary system exhibits a wide solubility range, up to ∼12 at% Hf at 25°C and increasing to 28% at 2165°C, in spite of the large difference in atomic sizes and elastic moduli of these elements. As a result, strong solid solution strengthening is expected and of interest for high temperature structural applications. In this work, microstructure and mechanical properties of a binary solid solution alloy Mo-11%Hf are reported after annealing at 1400°C for 5-50 hours followed by either slow cooling (SC) or water quenching (WQ). In all annealing conditions, the alloy had remnants of a dendritic structure that formed during solidification, with dendrite cores depleted in Hf and inter-dendritic continuous channels enriched with Hf. Both dendrite cores and Hf-rich channels had BCC crystal structures with similar lattice parameters and the same crystal orientation within each grain. In SC condition, Mo-11%Hf had a yield stress of 920 MPa at 25°C, which decreased to 550 MPa at 600°C, remained nearly constant up to 1200°C and then decreased to 420 MPa at 1400°C. The WQ condition was slightly stronger at 25 - 1000°C, but it was similar to SC condition at higher temperatures. The alloy showed noticeable strain hardening at all studied temperatures. Transmission electron microscopy observations showed that the deformation microstructure consisted predominantly of long bowed edge dislocations. The temperature dependence of the yield stress of the Mo-11%Hf was satisfactorily described by the Maresca-Curtin edge dislocation strengthening model.

Machine Learning Boosted Entropy-Engineered Synthesis of CuCo Nanometric Solid Solution Alloys for Near-100% Nitrate-to-Ammonia Selectivity.

Nanometric solid solution alloys are utilized in a broad range of fields, including catalysis, energy storage, medical application, and sensor technology. Unfortunately, the synthesis of these alloys becomes increasingly challenging as the disparity between the metal elements grows, due to differences in atomic sizes, melting points, and chemical affinities. This study utilized a data-driven approach incorporating sample balancing enhancement techniques and multilayer perceptron (MLP) algorithms to improve the model's ability to handle imbalanced data, significantly boosting the efficiency of experimental parameter optimization. Building on this enhanced data processing framework, we developed an entropy-engineered synthesis approach specifically designed to produce stable, nanometric copper and cobalt (CuCo) solid solution alloys. Under conditions of -0.425 V (vs RHE), the CuCo alloy exhibited nearly 100% Faraday efficiency (FE) and a high ammonia production rate of 232.17 mg h-1 mg-1. Stability tests in a simulated industrial environment showed that the catalyst maintained over 80% FE and an ammonia production rate exceeding 170 mg h-1 mg-1 over a testing period of 120 h, outperforming most reported catalysts. To delve deeper into the synergistic interaction mechanisms between Cu and Co, in situ Raman spectroscopy was utilized for real-time monitoring, and density functional theory (DFT) calculations further substantiated our findings. These results not only highlight the exceptional catalytic performance of the CuCo alloy but also reflect the effective electronic and energy interactions between the two metals.

Compositional effect on pressure-induced polymorphism in high-entropy alloys

Recently, pressure-induced polymorphic phase transitions were discovered in several fragmented high-entropy alloys (HEAs), offering a valuable opportunity to deepen our understanding of these materials. However, the chemical and physical factors that govern these transitions are still unclear. Here, we combined in situ high-pressure synchrotron X-ray diffraction, X-ray emission spectroscopy (XES), and high-resolution transmission electron microscopy (HRTEM) to systematically study the evolution of the atomic and electronic structures in the Cantor alloy and its face-centered-cubic (fcc) subset alloys (CoCrFeMnNi, CoCrFeNi, CoCrMnNi, CoFeMnNi, CoCrNi, CoFeNi, CoMnNi, CrFeNi, and FeMnNi). Surprisingly, diverse behavior was observed among these closely related alloys during compression and decompression, which includes irreversible, reversible fcc to hexagonal close-packed (hcp) phase transitions, or even no detectable phase transitions up to ∼40 GPa. HRTEM measurements confirmed that the fcc and hcp phases abided by the classic Shoji-Nishiyama orientation relationship during the transitions. XES data indicated that high-pressure suppresses the local magnetic moments in all the studied alloys, suggesting that magnetic states do not significantly influence the polymorphic transitions. By comparing the effects of the atomic size difference, entropy, valence electron concentration, and stacking fault energy across all the compositions studied, only the stacking fault energy shows a strong correlation with the phase transitions, indicating it plays a key role in inducing polymorphism in HEAs.

Machine Learning‐Aided Discovery of Low‐Pt High Entropy Intermetallic Compounds for Electrochemical Oxygen Reduction Reaction

AbstractAdvancing the design of cathode catalysts to significantly maximize platinum utilization and augment the longevity has emerged as a formidable challenge in the field of fuel cells. Herein, we rationally design a high entropy intermetallic compound (HEIC, Pt(FeCoNiCu)3) for catalyzing oxygen reduction reaction (ORR) by an efficient machine learning stategy, where crystal graph convolutional neural networks are employed to expedite the multicomponent design. Based on a dataset generated from first‐principles calculations, the model can achieve a high prediction accuracy with mean absolute errors of 0.003 for surface strain and 0.011 eV atom−1 for formation energy. In addition, we identify two chemical features (atomic size difference and mixing enthalpy) as new descriptors to explore advanced ORR catalysts. The carbon supported Pt(FeCoNiCu)3 catalyst with small particle size is successfully synthesized by a freeze‐drying‐annealing technology, and exhibits ultrahigh mass activity (4.09 A mgPt−1) and specific activity (7.92 mA cm−2). Meanwhile, The catalyst also shows significantly enhanced electrochemical stability which can be ascribed to the sluggish diffussion effect in the HEIC structure. Beyond offering a promising low‐Pt electrocatalysts for fuel cell cathode, this work offers a new paradigm to rationally design advanced catalysts for energy storage and conversion devices.

Machine Learning-Aided Discovery of Low-Pt High Entropy Intermetallic Compounds for Electrochemical Oxygen Reduction Reaction.

Advancing the design of cathode catalysts to significantly maximize platinum utilization and augment the longevity has emerged as a formidable challenge in the field of fuel cells. Herein, we rationally design a high entropy intermetallic compound (HEIC, Pt(FeCoNiCu)3) for catalyzing oxygen reduction reaction (ORR) by an efficient machine learning stategy, where crystal graph convolutional neural networks are employed to expedite the multicomponent design. Based on a dataset generated from first-principles calculations, the model can achieve a high prediction accuracy with mean absolute errors of 0.003 for surface strain and 0.011 eV atom-1 for formation energy. In addition, we identify two chemical features (atomic size difference and mixing enthalpy) as new descriptors to explore advanced ORR catalysts. The carbon supported Pt(FeCoNiCu)3 catalyst with small particle size is successfully synthesized by a freeze-drying-annealing technology, and exhibits ultrahigh mass activity (4.09 A mgPt -1) and specific activity (7.92 mA cm-2). Meanwhile, The catalyst also shows significantly enhanced electrochemical stability which can be ascribed to the sluggish diffussion effect in the HEIC structure. Beyond offering a promising low-Pt electrocatalysts for fuel cell cathode, this work offers a new paradigm to rationally design advanced catalysts for energy storage and conversion devices.

Structure, Synthetic Pathway, and Properties of Metastable Phosphorus Carbide, P4C3.

Due to electronegativity (EN) differences, changing from C3N4 to P4C3 is not as trivial as simply replacing nitrogen by phosphorus in the C3N4 structure. Hence, the nonexistent P4C3 phase is nominally the higher-homologue analogue of the well-known C3N4, but its structure and properties are practically unknown for fundamental reasons. Here we predict, by means of an extensive structure search, three energetically favorable yet metastable P4C3 phases adopting space groups P1̅, Cm, and Cmmm, followed by designing their synthetic routes. Different from the planar structural motifs of C3N4, P4C3 is likely to adopt various "puckered" (as regards the P atoms) forms, mainly related to the EN difference between nitrogen and phosphorus, the difference in atomic size, and also less favorable sp orbital mixing for phosphorus related to primogenic repulsion; hence, the P substructures are characterized by single and fractional P-P bonds with rectangular/linear motifs or those resembling simple-cubic P, including multicenter bonding as a function of the large electron count. As regards the carbon substructures, infinite polyacetylene-like motifs, carbon dimers, and infinite chains of cyclopentadienyl-like and polyphenyl-like units are predicted, with C-C bond orders larger than one. Band structure analyses indicate the metallic character of these three phases. The P1̅ polymorph exhibits a Dirac cone, whereas the Cmmm phase, being composed of metallic "phosphorene" units and infinite polyphenyl units, might show potential in applications, e.g., battery electrodes. Moreover, the monolayer of the P1̅ polymorph should be easy to exfoliate and exhibit a large anisotropy with regard to mechanical and electronic properties. The synthesis of P4C3 defining a new class of IV3V4 compounds should be attempted due to its predicted structural and physicochemical properties.

Tailoring ZrWNb-Based Refractory High Entropy Alloys: A Multidirectional Characterization Through Elemental, Physical, Thermodynamic, and Nuclear Radiation Attenuation Properties

This study explores the development and characterization of 18 novel ZrWNb[(X)(Y)] (where XY are Hf, Ta, Mo, V, Ti) refractory high entropy alloys (RHEAs) designed to enhance mechanical robustness, thermodynamic stability, and radiation shielding effectiveness. Through a rigorous analysis, we evaluated the elastic modulus, entropy, and enthalpy of mixing, atomic size difference, valence electron concentration, and the omega parameter to understand the alloys’ phase behavior and structural integrity. Our findings revealed a broad range of elastic modulus values, indicating diverse mechanical adaptability suitable for high-stress applications. The thermodynamic assessment highlighted several RHEAs with favorable phase stability, particularly ZrWNbTaHf and ZrWNbTiTaHf, which are poised for high-performance usage due to their balanced mixing entropy and enthalpy. This study also benchmarks the RHEAs against conventional alloys, with sample R1 exhibiting the lowest fast neutron effective removal cross section, underscoring its superior neutron shielding capabilities. Additionally, R1 demonstrated exceptional photon attenuation, as evidenced by its competitive half-value layer performance across an extensive energy spectrum. Collectively, these results position R1 as a standout candidate, offering a significant advancement in materials science for applications demanding stringent radiation shielding, such as in nuclear reactor environments and space exploration.

Revisiting Stability Criteria in Ball‐Milled High‐Entropy Alloys: Do Hume–Rothery and Thermodynamic Rules Equally Apply?

Stability descriptors for the formation of solid solutions can be divided into two categories: inspired by Hume–Rothery rules (HRR) and derived from thermodynamic approaches. Herein, HRRs are extended from binary to high‐entropy alloys (HEAs) focusing on compositions prepared by ball milling. Parameters describing stability criteria are interrelated and implicitly account for the microstrains’ storage energy, more determinant than entropy increase in stabilization of HEAs and more effective in bcc structures than close‐packed ones (fcc and hcp). An effective temperature, Teff, is defined as the ratio between increase in metallic bonding energy of solid solutions with respect to segregated pure constituents and configurational entropy. This versatile parameter is used as a threshold for stabilization of HEAs at equilibrium and out of equilibrium. When Teff is below room temperature, HEA would be stable at equilibrium. When Teff is below melting temperature, HEA would be obtained by rapid quenching. Limitations related to electronegativity differences remain valid in mechanically alloyed solid solutions. However, ball milling broadens the allowed differences in atomic size to form HEA. Moreover, thermodynamic criteria can be surpassed in these systems, allowing the formation of single‐phase solid solutions beyond the compositional range predicted by those criteria.

Exploring thermodynamic, physical and radiative interaction properties of quinary FeNiCoCr high entropy alloys (HEAs): a multi-directional characterization study

To qualify for nuclear applications, materials must meet specific criteria, including mechanical properties, high-temperature behavior, corrosion resistance, and high-temperature oxidation resistance. High Entropy Alloys (HEAs) are particularly suitable for these applications due to their unique properties. Consequently, we conducted a theoretical and simulation-based approaches to assess some critical properties including radiation shielding properties of some quinary FeNiCoCr HEAs. In this study, we focused on quinary FeNiCoCr HEAs, whose corrosion properties have been previously examined in the literature. We investigated the thermodynamic and radiation shielding properties of HEAs with sixteen different compositions. Our methodology included evaluating thermodynamic parameters such as Mixing Entropy (∆Smix) and Mixing Enthalpy (∆Hmix), as well as structural characteristics like Valence Electron Concentration (VEC) and Atomic Size Difference (δ). This allowed us to systematically deduce the phase behavior and stability of various HEAs. Through computational modeling, we assessed the radiation shielding capabilities of these alloys, particularly their effectiveness in attenuating gamma ray and fast neutrons. The results identified FeNiCoCrW as the alloy with the lowest fast neutron removal cross-section values, highlighting its potential for nuclear applications. Its high melting point and the synergistic interplay between its elemental composition and thermodynamic properties suggest broad applicability in extreme environments. Thus, FeNiCoCrW emerges as a promising HEA with multifunctional capabilities, warranting further exploration and potential integration into advanced engineering solutions.

Prediction of the optimal hydrogen storage in high entropy alloys

Hydrogen is the most abundant element in nature, characterized by its vast resources, recyclability, and environmentally friendly. Also, it can exist in various forms, such as gas, liquid, or solid, to meet different storage needs. In solid-state storage, the hydrogen storage alloys have received widespread attention due to hydrogen is stored in the form of hydrides. In recent years, high entropy alloys (HEAs), as a new type of novel alloy design concept have attracted a lot of attention in many fields including hydrogen storage due to their unique structures and excellent properties. Moreover, the freedom of element selection leads to various types of HEAs, further enhancing the potential for their application in hydrogen storage. This article focuses on the hydrogen storage performance of HEAs and provides a comprehensive overview of the hydrogen storage mechanism, thermodynamics, and kinetics. Additionally, we summarize and compare the hydrogen storage capacities of previously published HEAs and introduce two empirical parameters, valence electron concentration (VEC) and atomic size difference (δ), and their relationship with hydrogen storage capacity. By applying the K-means clustering algorithm, we conclude that the optimal hydrogen storage capacity of HEAs occurs when 4 <VEC < 6 and 5.3 % <δ < 7.5 %. This finding offers valuable guidance for the future design of efficient hydrogen storage HEAs.

Design and fabrication of multiphase TiVCrZrW films with superior wear resistance and corrosion resistance

High entropy alloys (HEAs) have the potential to overcome the conflict between hardness and toughness by incorporating dual-phase or multiphase structures. Under unbalanced magnetron sputtering, HEA films with large atomic size differences tend to form non-monophasic structures. In this study, based on a phase diagram calculation simulation, a multiphase TiVCrZrW film with deposition temperature-induced phase separation was successfully designed. Interestingly, the TiVCrZrW film deposited at 600 °C exhibited a multiphase structure including a double body-centered cubic (BCC) phase and Laves phase by spinodal decomposition, realizing a balance between hardness and toughness. The tribological experiments showed that the multiphase TiVCrZrW film provided superior wear resistance, with a minimum wear rate of 2.63 × 10−6 mm3/(N·m). The electrochemical experiment demonstrated the outstanding corrosion resistance of the multiphase TiVCrZrW film, and the corrosive solution was effectively inhibited by the ZrO2 and Cr2O3 oxides passive film formed on the surface. According to the results of this study, TiVCrZrW protective films have a wide range of potential applications in various fields of marine engineering.

Surface morphology evolution, microstructural response and mechanical property variation of Au-ion irradiated CrNbZrMoV, TiCrZrMoV, TiNbCrMoV, TiNbZrCrV and TiNbZrMoCr high-entropy alloy coatings

In this work, the CrNbZrMoV, TiCrZrMoV, TiNbCrMoV, TiNbZrCrV and TiNbZrMoCr refractory high-entropy alloy (RHEA) coatings (1.67∼2.77 μm of thickness) were prepared by magnetron sputtering. Then, 6 MeV Au-ion irradiations with 2.5 × 1015 to 1.0 × 1016 ions/cm2 fluences were performed on these coatings at 473 K, and the surface morphology, microstructure and mechanical property were investigated. The peak damage of the CrNbZrMoV, TiCrZrMoV, TiNbCrMoV, TiNbZrCrV and TiNbZrMoCr coatings under 1.0 × 1016 ions/cm2 fluence are 48, 48, 44, 48 and 48 dpa, respectively. The peak Au concentration of the CrNbZrMoV, TiCrZrMoV, TiNbCrMoV, TiNbZrCrV and TiNbZrMoCr coatings under 1.0 × 1016 ions/cm2 fluence are 4.27 × 103, 4.12 × 103, 4.13 × 103, 4.16 × 103 and 4.37 × 103 appm, respectively. The surface morphology of the CrNbZrMoV, TiCrZrMoV, TiNbZrCrV and TiNbZrMoCr coatings were smoothed obviously. For BCC TiNbCrMoV coating, irradiation caused the growth of the nanocrystalline. For amorphous coatings, the crystallization occurred in the CrNbZrMoV, TiCrZrMoV and TiNbZrMoCr coatings after 2.5 × 1015 fluence irradiation (≥12 dpa), while the TiNbZrCrV coating remain mainly amorphous structure after all irradiation. It was found that irradiation induced continuous crystallization occurred not only at the surface but also in the peak damage zone of the coating, and then grew inside the irradiated region. Apparent irradiation hardening was observed in all the coatings except the TiNbZrCrV coating. The structural stability of these coatings under the current irradiation condition was discussed. Preliminary study shows that the great irradiation tolerance of amorphous TiNbZrCrV coating may be related to the lowest electronegativity difference (Δχ = 0.121) and large atomic size difference (δ = 9.042 %) that stabilize the structure and inhibit atomic diffusion, respectively. These findings provide the guidance for the development of high irradiation tolerance materials for future nuclear energy applications with great structural stability.

The effect of changing constituents on tensile mechanical properties of HfNbTaTiZr high entropy alloy: A molecular dynamics study

The recent trend of high-entropy alloys (HEAs) was studied extensively for their promising mechanical properties, but individual constituents' effects have remained unexplored. In this work, the effects of changing the percentage of elements of HfNbTaTiZr-HEA on the mechanical properties were analyzed during uniaxial tension using molecular dynamics simulation. The tensile strength and modulus of elastic properties of the samples were analyzed. It was found that adding Nb or Ta up to 10 % (i.e. Nb10/Ta10) in the high entropy alloys increased the ultimate tensile strength (UTS) from 2.9 GPa in the base alloy to 3.8/3.9 GPa (Nb10/Ta10) respectively, but further increment of these elements to 30 % resulted in a downgrade of UTS to 2.7 GPa. Similarly, the modulus of elasticity increased from 117.7 (±3) GPa in the base alloy to 137.7/129 (±3) GPa (Nb10/Ta10) respectively, but fell to 112–115 GPa upon further increment. The initial increase in strength could be due to the solid solution strengthening mechanism. However, further increases in these elements might hinder the development of a homogeneous solid solution because of differences in atomic size and crystal structure, which could ultimately reduce the alloy's strength. However, the effect of Ti and Zr follows an opposite trend as compared to Nb and Ta. Furthermore, the optimum composition of HEAs alloys was analyzed using a surface-contour plot and suggests minimizing the inclusion of Ta for maximizing the UTS, E, and %Elongation. Also, the high-temperature behavior of the optimized HEA's alloy was analyzed which showed a deterioration in properties at elevated temperature. The fracture evolution of the samples showed cup and cone-type fractures propagating under strain, the linear thermal expansion coefficient of HfNbTaTiZr-HEA was also calculated and found closer to the literature value.

Microstructure evolution and catalytic activity of AlCo1−xFeNiTiMox high entropy alloys fabricated by powder metallurgy route

This investigation presents the synthesis of equiatomic and non-equiatomic AlCo1−xFeNiTiMox (x = 0, 0.1, 0.25 and 1.0) high entropy alloys fabricated by mechanical alloying. Mo partially replaced Co. Classic thermodynamic calculations, such as mixing enthalpy (ΔHmix), configurational entropy (ΔSmix), the atomic size difference (δ), entropy to enthalpy ratio (Ω), electronegativity difference (△χ), and valence electron concentration (VEC) were used. Considering δ, Ω and VEC parameters, a BCC solid solution and an intermetallic phase can be predicted due to the partial replacement of Co by Mo. X-ray and electron diffraction of equiatomic HEA without Mo content revealed that after 35 h of milling, a Fe-type BCC lattice phase was formed in the alloy and two L21 phases, in addition to a minimal amount of FCC phase. As the Mo content increased, the Fe-type BCC phase was steadily replaced by the Mo-type BCC phase and the Fe-type FCC phase, and two L21 phases were also developed. When the 5 at% Mo-containing (x = 0.25) alloy was further milled for 80 h, the amount of phases remained almost the same; only the grain size was strongly reduced. The influence of the Mo addition on the properties of studied alloys was also confirmed in the decolourisation of Rhodamine B using a modified photo-Fenton process. The decolourisation efficiency within 20 min was 72% for AlCoFeNiTi and 87% for AlCo0.75FeNiTiMo0.25 using UV light with 365 nm wavelength.

The synergistic effect of co-doping with Ti, Nb, and Ni on the hydrogen storage capacity of ZrCo

The effectiveness of element doping in enhancing the hydrogen storage performance of ZrCo alloys has been well established. However, the impact of single element doping is limited, and research on the synergistic effect of multi-element alloying remains relatively scarce. In this paper, the hydrogen storage properties of Zr0·75Ti0·125Nb0·125Co0·75Ni0.25 (ZTNCN) alloy were investigated using the first-principles method to explore the synergistic effect of Ti, Nb and Ni doping on ZrCo. The results indicate that the (−110) surface of ZTNCN undergoes significant reconstruction, leading to enhanced adsorption and dissociation of hydrogen on the surface. Moreover, there is no apparent dissociation barrier for H2, facilitating easier migration of H on the surface. The difference in atomic size leads to a variation in lattice interstices, resulting in a lower diffusion energy barrier for H compared to that of the ZrCoHx system. Through atomic substitution, the space within the 8e site becomes compressed, which makes the alloy exhibit improved resistance against disproportionation. Therefore, the synergistic effect of Ti, Nb, and Ni can greatly enhance hydrogen absorption and desorption kinetics in alloys and improve anti-disproportionation.

Lightweight single-phase Al-based complex concentrated alloy with high specific strength

Developing light yet strong aluminum (Al)-based alloys has been attracting unremitting efforts due to the soaring demand for energy-efficient structural materials. However, this endeavor is impeded by the limited solubility of other lighter components in Al. Here, we propose to surmount this challenge by converting multiple brittle phases into a ductile solid solution in Al-based complex concentrated alloys (CCA) by applying high pressure and temperature. We successfully develop a face-centered cubic single-phase Al-based CCA, Al55Mg35Li5Zn5, with a low density of 2.40 g/cm3 and a high specific yield strength of 344×103 N·m/kg (typically ~ 200×103 N·m/kg in conventional Al-based alloys). Our analysis reveals that formation of the single-phase CCA can be attributed to the decreased difference in atomic size and electronegativity between the solute elements and Al under high pressure, as well as the synergistic high entropy effect caused by high temperature and high pressure. The increase in strength originates mainly from high solid solution and nanoscale chemical fluctuations. Our findings could offer a viable route to explore lightweight single-phase CCAs in a vast composition-temperature-pressure space with enhanced mechanical properties.

Lattice distortion dependent physical and mechanical properties of VCoNi multi-principal element alloys

Multi-principal element alloys (MPEAs) have garnered widespread recognition owing to their remarkable mechanical properties. Among alloying elements, the vanadium (V) element exhibits unique characteristics and has a high strengthening effect in the face-centered cubic Co-Ni-V MPEAs family owing to its large atomic radius. Here, first-principle calculations are utilized to examine the physical and mechanical characteristics of extensively researched VCoNi MPEAs. The objectives of this work are to give guidance on the design of MPEAs with desirable capabilities and fresh insight for understanding the role of lattice distortion described by atomic size difference on lattice parameters, binding energy, generalized stacking-fault energy, elastic properties, and electronic properties. A high degree of lattice distortion can lead to an increase in lattice constants, a more stable structure, and enhanced plasticity. These trends are attributed to a shortened pseudo-energy gap, large variations in charge density difference, and compact band overlap with increasing lattice distortion. The above results aim to serve as a point of reference for exploring the physical and mechanical attributes of MPEAs.

Composition-Structure-Property links in rocksalt AgMnGeSbTe high-entropy alloys: Insights from experiments and deep learning potential atomic simulations

High-entropy alloys (HEAs), particularly AgMnGeSbTex, are emerging as notable thermoelectric materials with excellent structural stability and tailored electronic properties. This study investigates these alloys through both experimental and computational methods. Thin films of AgMnGeSbTex with varying Te content (x = 1–4) were produced using magnetron co-sputtering on glass substrates. Structural analysis showed a transition from α-Ag2Te to a high-entropy rocksalt structure with increased Te content, with x = 4 yielding the optimal structure. Enhanced electrical properties, such as conductivity and Seebeck coefficient, were observed in the rocksalt films x = 3 and x = 4. Atomistic simulations using a deep learning potential (DLP) highlighted the importance of atomic size differences in mechanical behavior, with specific compositions showing increased ductility. Heating simulations revealed phase changes and amorphization at melting points. This research advances the understanding of the composition-structure–property relationships in high-entropy rocksalt alloys, with the x = 4 film showing promising thermoelectric potential. This study demonstrates the effectiveness of combining experimental and simulation approaches in exploring complex high-entropy systems for knowledge-driven materials design.

Machine learning-enabled prediction and optimization of hardness for Nb-Ti-V-Zr refractory high entropy alloy

High entropy alloy (HEA) design strategies have been limited to experimental trial-and-error approaches. However, due to the vast compositional space of HEAs, efficiently discovering new HEAs with exceptional performance using trial-and-error methodology is time-consuming and challenging. In this work, a machine learning (ML) framework was introduced for Nb-Ti-V-Zr refractory HEA (RHEA) design. This framework aims to streamline the design of Nb-Ti-V-Zr RHEA with a focus on improving hardness. This framework encompasses data collection, feature construction, four-step feature selection, and training of different ML models, followed by Fisher material pattern recognition and SHAP feature analysis. For the first time, three key features, including the atomic size difference (δ), the configurational entropy of mixture (Smix), and the average deviation of electronegativity (AdE) were identified as the most significant compositional factors impacting the hardness of Nb-Ti-V-Zr RHEA. Furthermore, the Support Vector Regression (SVR) model with a polynomial kernel was the best-trained model for hardness prediction compared to other ML models trained and tested in this work. The coefficient of determination (R) was 0.85 for the testing set and 0.91 for 5-fold cross-validation, while the root mean square error (RMSE) values were 0.9 and 0.74, respectively. Moreover, it was observed that high-hardness samples follow a particular combination of key features, providing important optimization insights. Finally, the analysis of key features revealed the negative effect of AdE, the positive effect of Smix, and the hybrid effect of δ on hardness.

Mechanical property optimization of Sn-1.5Ag-0.5Cu solder alloys with additions of Bi, In, and Te

The mechanical characteristics of Sn-1.5Ag-0.5Cu (SAC155) alloy modified with In, Bi, and Te microalloying are investigated in relation to three strengthening mechanisms that withstand coarsening: (i) micron-scale Ag3Sn, Cu6Sn5, SnTe, Ag2In and InSn4 IMC precipitated phases, (ii) Bi in solid solution and (iii) Bi precipitated particles formed upon eutectic solidification. Compared to SAC155 alloy with a single strengthening mechanism, the combined effect of three deformation processes operating in SAC(155)-3Bi-2In with high In content and SAC(155)-3Bi-0.2Te (wt%) with low Te content alloys greatly improved the mechanical properties at high temperatures. It was found that, despite a discernible reduction in ductility, the high In content could refine the microstructure, enrich the elastic modulus (E), yield stress (YS), and ultimate tensile strength (UTS) of SAC(155)-3Bi-2In to almost 2.3 times that of SAC155 solder. On the other hand, a low Te content greatly increased SAC(155)-3Bi-0.2Te’s mechanical strength ∼2.3 times, while a large atomic size difference between Te and Sn atoms caused excessive misfit strain, which in turn increased Bi’s solubility in β-Sn grains, and improved ductility by approximately twice that of SAC(155)-3Bi-2In solder.