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One of the challenges in the semiconductor industry is to find new barrier materials and copper (Cu) alternative solutions in interconnects. In this work, we focused to find alternative diffusion barrier materials. Different binary (CoMo, CoRu, CoTa, CoW, MoRu, RuTa, RuW) and ternary (CoMoTa, CoRuTa, MoRuTa) metal alloys were evaluated theoretically with the Miedema model to find the amorphous phase composition range. Afterward, thin films of the alloys with various compositions were deposited by magnetron sputtering and theoretical values were compared to the experimental results. From the experimental measurements, which included grazing incidence x-ray diffraction analysis and resistivity measurements, suitable binary and ternary alloys were chosen for diffusion analysis. By annealing thin film stacks at temperatures ranging from 500 to 675 ° C, diffusion was induced and detected by x-ray photoelectron spectroscopy depth profiles. Seventeen alloys were evaluated by their diffusion barrier effectiveness, and five of those, which include Ru 60 Ta 40 , Ru 45 W 55 , Mo 47 Ru 53 , Mo 36 Ru 50 Ta 14 , and Co 40 Mo 35 Ta 25 , showed excellent barrier properties against copper diffusion. Furthermore, all of the stated materials have a lower resistivity than TaN. Last, the adhesion of the best performing alloys to SiCOH and Cu was evaluated by the modified edge lift-off test. Only Ru 45 W 55 had reasonable adhesion at both interfaces. The other materials showed low adhesion strength to Cu, which would make an adhesion promoter (liner), such as cobalt, necessary for the integration. [ABSTRACT FROM AUTHOR]

Emerging quantum materials as well as novel traditional electronic and photonic materials may enable a new generation of information science devices if they can be synthesized on suitable substrates. Additionally, material and device designs may benefit from tunable properties through engineered epitaxial strain for the manipulation of the electronic character. In this work, three series of III–V ternary alloys, GaInSb, AlInSb, and InAsSb, are grown via molecular beam epitaxy on GaAs (001) substrates to explore the flexibility of abrupt metamorphic epitaxial layers with tunable lattice parameters between 6.135 and 6.479 Å. Their deposition on both homomorphic GaAs and pseudomorphic AlAs buffers is also explored. The structures of these alloys are characterized via reflection high-energy electron diffraction, high-resolution x-ray diffraction, atomic force microscopy, and transmission electron microscopy to assess their suitability as stable buffer layers with wide variability of accessible lattice parameters. [ABSTRACT FROM AUTHOR]

A first-principles-based lattice model is applied to investigate the ordered phases of mixed group-III nitride ternary alloys. The model surveys the atomistic configurations with the lowest formation enthalpy for a wide range of compositions. We found novel ordered phases in wurtzite structures having specific compositions of three- and four-sevenths molar fractions of group-III cations. The configurations of group–III atoms on cation sites in those phases consist of a characteristic fragment of the ordered phases of one-third and one-half ordered phases that were previously reported. The simulation results indicate that group-III cations in ternary nitrides follow spatial positioning "atomistic distancing rules" that can be described by the pairwise interaction energy of group-III cations to realize the stabilities of the ordered structures. To minimize the formation enthalpy of a mixed crystal, the minor B, Al, Ga, and In atoms on cation sites remain neither too close to nor too distant from each other, allowing those ordered phases to be realized. [ABSTRACT FROM AUTHOR]

Using the Full Potential Linear Augmented Plane Wave and the pseudo-potential method based on the Density Functional Theory, we investigate the physical properties of two-dimensional (2D) boron nitride, carbon nitride, and boron carbide as well as their ternary system boron carbon nitride (BCN). The structural and optoelectronic properties are determined and discussed in detail with available theoretical and experimental results. We show that the studied physical properties are influenced and tunable by atom concentration. A high concentration of nitrogen (> 50%) disturbs the honeycomb structure of binary and ternary alloys. Additionally, the optoelectronic properties are very sensitive to the amount of boron and nitrogen atoms. The zero bandgap is only conserved for B3C12N3 and B6C6N6 ternary systems. A large bandgap was observed for B9N9 (∼3.9 eV) and a moderate one for B6N12 and B3N15 (∼2 eV). The coexistence of boron, carbon, and nitrogen atoms with different concentrations has important optical properties as they can absorb light in all spectra. However, they have more active absorption in the ultraviolet than visible regions. It is more interesting to use ternary BCN than binary or pristine alloys with tunable optoelectric properties, by varying the nitrogen content in nanodevices. [ABSTRACT FROM AUTHOR]

Chemical-ordering in metallic liquid alloys affects important structural, thermodynamic, and dynamical factors governing the kinetics of the glass formation process and the glass-forming ability. The present study on Zr50Cu50, Zr50Cu45Al5, and Zr50Cu45Ag5 metallic glass-forming liquids reveal that minor addition of Al/Ag in Zr50Cu50 leads to different chemical short-range orders due to the hetero-coordination tendency of Al in Zr50Cu45Al5 and homo-coordination tendency of Ag in Zr50Cu45Ag5. Different chemical short-range ordering causes qualitatively different topological short-range orders in the two ternary alloys. Results of inherent structure energy and excess entropy indicate modification of the potential energy landscape such that the local minima (metabasins) on the landscape of Zr50Cu45Al5 become deeper and less rugged, whereas the metabasins become shallower and more rugged in Zr50Cu45Ag5. Single-particle dynamics investigations clearly demonstrate the effect of difference in the chemical-ordering, topological short-range order, and the potential energy landscape on the atomic diffusion, structural relaxation, and dynamic heterogeneities in the ternary alloys. It signifies that the dynamics of the studied glass-forming alloys is closely linked with the structure and thermodynamics. The study also provides a very useful insight of the correlation between the chemical-ordering and the short-time dynamical features in the studied metallic glass-forming liquids. [ABSTRACT FROM AUTHOR]

Intermetallic titanium aluminides, leveraging the ordered γ-TiAl phase, attract increasing attention in aerospace and automotive engineering due to their favorable mechanical properties at high temperatures. Of particular interest are γ-TiAl-based alloys with a Niobium (Nb) concentration of 5–10 at.%. It is a key question how to model such ternary alloys at the atomic scale with molecular dynamics (MD) simulations to better understand (and subsequently optimize) the alloys. Here, we present a comparative analysis of ternary TiAlNb interatomic potentials developed by the moment tensor potential (MTP) and deep potential molecular dynamics (DeePMD) methods specifically for the above mentioned critical Nb concentration range. We introduce a novel dataset (TiAlNb dataset) for potential training that establishes a benchmark for the assessment of TiAlNb potentials. The potentials were evaluated through rigorous error analysis and performance metrics, alongside calculations of material properties such as elastic constants, equilibrium volume, and lattice constant. Additionally, we explore finite temperature properties including specific heat and thermal expansion with both potentials. Mechanical behaviors, such as uniaxial tension and the calculation of generalized stacking fault energy, are analyzed to determine the impact of Nb alloying in TiAl-based alloys. Our results indicate that Nb alloying generally enhances the ductility of TiAl-based alloys at the expense of reduced strength, with the notable exception of simulations using DeePMD for the γ-TiAl phase, where this trend does not apply. [ABSTRACT FROM AUTHOR]

The unstable anode/electrolyte interphase induces severe lithium dendrite growth hindering the practical application of lithium metal batteries. The lithium alloy interphase presents a promising strategy for regulating Li+ plating/stripping behavior. However, binary or ternary alloys are insufficient to address various challenges in lithium metal batteries and the high temperature required for alloy preparation hampers their direct applications on lithium metal surfaces. In this study, a high‐entropy alloy (HEA) interphase is developed on lithium metal surfaces via room‐temperature magnetron sputtering, showcasing multifunctional advantages in regulating Li+ plating/stripping behavior. The cocktail effect of the (HEA) facilitated the formation of a homogeneous amorphous interphase with abundant lithiophilic sites and magnetic properties, promoting uniform Li+ nucleation and deposition. Furthermore, the high mechanical strength and corrosion resistance of HEA provided physicochemical stability for the lithium anode interphase, consistently suppressing dendrite growth. Consequently, lithium metal anodes with HEA interphases exhibited robust cycling performance lasting over 4000 h at 2 mA cm−2. The LFP full battery demonstrated high‐capacity retention of 90% with an average Coulombic efficiency of 99.7%. Thus, the HEA interphases on lithium metal surfaces offer controllable regulation of Li+ deposition behavior through high‐entropy manipulation, opening novel strategies for stable lithium metal batteries. [ABSTRACT FROM AUTHOR]

Al–Li alloys, characterized by their lightweight and high strength, are essential structural materials in aerospace industry. Unraveling the atomic mechanisms that enhance the modulus of Al–Li alloys is key to developing the next-generation alloys. Utilizing first-principles methods, we systematically explored the influence of alloying elements on mechanical properties, ranging from binary solid solutions to Al3X precipitates and extending to ternary Al–Cu–Li alloys. Li significantly improves the modulus due to its size effects, low density, high solubility and easy precipitation. In binary A–Li solutions, the formation energy decreases (− 0.007 to 0.030 eV/atom) and the Young's modulus rises (80.2–88.4 GPa) as Li concentration increases (0–12.5 at.%). This increase in modulus is due to the compression of Al–Al bonds by Li atoms. The binary Al3Li phase, with reinforced bonds and lower density, exhibits a higher specific E modulus (49.2 GPa/g cm−3). In the ternary phase T1 (Al6Cu4Li3), the synergistic strengthening of both Al–Al and Cu-X (X = Al, Cu) bonds results in an elevated Young's modulus of 120.3 GPa, establishing it as a pivotal strengthening phase for the third-generation alloys. Subsequent theoretical calculations show superior elastic modulus in Al-X (X = Be, Si, Cr, Mn, Ni) solutions and Al3X (X = Sc, Ti, V, Zr) phases. Additionally, Zn can participate in the precipitation of the T1 phase, thereby enhancing the mechanical properties of the alloy. Gaining insights into atomic interactions and their influence on the modulus could inform the future design and optimization of multi-element Al–Li alloys. [ABSTRACT FROM AUTHOR]

By controlling the structure and composition of Pt-based nanoalloys, the ethanol oxidation reaction (EOR) performances of Pt alloy catalysts can be effectively improved. Herein, we successfully synthesis sub-10 nm PdNi@PtNi nanoparticles (PdNi@PtNi NPs) with a core–shell structure by a one-pot method. The sub 10 nm core–shell nanoparticles possess more effective atoms and exhibit a synergistic effect which can lead to a shift in the d-band center and alter binding energies toward adsorbates. Due to the synergistic effect and unique core–shell structure, the PdNi@PtNi NP catalysts exhibit excellent electrocatalytic performance for ethanol oxidation reactions in alkaline, achieving 9.30 times more mass activity and 7.05 times more specific activity that of the state-of-the-art Pt/C catalysts. Moreover, the stability of PdNi@PtNi NPs was also greatly improved over PtNi nanoparticles, PtPd nanoparticles, and commercial Pt/C. This strategy provides a new idea for improving the electrocatalytic performance of Pt-based catalysts for EORs. [ABSTRACT FROM AUTHOR]

Viscosity is a crucial parameter affecting the fluidity of metal melts, which directly influences the founding properties of Al alloys. However, obtaining viscosity measurement data is difficult for metal melts, and the viscosity prediction for ternary and multicomponent alloys would provide the significant data for the selection of process parameters. This study compares the applicability of the Hirai model, SDS model, and R‐K function for viscosity calculations in the sub‐binary systems of Al–Si–Mg–Fe alloys. R‐K function shows the best agreement with experimental data. However, the SDS model shows lower relative error than Hirai model, which would play an important role in those systems lacking experimental data to predict the viscosities. Ultimately, a database capable of predicting viscosity values for the entire composition and temperature range of the Al–Si–Mg–Fe system is established using the CALPHAD method. Viscosity parameters for Al–Si, Al–Mg, Al–Fe, Mg–Si, and Mg–Fe are evaluated and optimized through the R‐K derivation, corroborated with existing experimental data. Using the R‐K function, successful extrapolation and prediction of viscosity for the Al–Si–Mg–Fe ternary and quaternary systems are achieved, with a mean square error between predicted and experimental values of only 0.7%, demonstrating the successful application of the Al–Si–Mg–Fe database for viscosity prediction. [ABSTRACT FROM AUTHOR]

By using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg 1 − x MgxSe ternary alloys was systematically investigated. The generalized gradient approximations of Perdew–Burke–Ernzerhof (GGA-PBE) have been used to illustrate the exchange correlation potential. The thermodynamic stability of the studied compounds was analyzed in terms of formation energy. Various thermoelectric transport parameters, such as the Seebeck coefficient (S), the thermal conductivity over relaxation time (k/ τ), the electrical conductivity over relaxation time (σ / τ), the power factor (PF) and the figure of merit (ZT) have been deduced and discussed. The obtained results of thermoelectric properties show that the studied materials can be useful for thermoelectric devices at room temperature. It can also be seen that Mg concentrations can increase the thermal efficiency of the HgSe alloy. [ABSTRACT FROM AUTHOR]

With its unique corrosion resistance, light weight, mechanical strength, and biocompatibility, TNZ is a versatile metal alloy that is used in the aerospace and medical industries. The current study aims to investigate the effect of milling time (2, 12, 24, and 36 h) on the nanostructured ternary alloy Ti-25Nb-25Zr (TNZ) prepared by high energy ball milling, a process involving the use of a high-energy ball mill to mix and grind the alloy powders, on its structural, physical, and photocatalytic characterizations. The alloys’ characteristics, such as morphology, structural properties, relative density/porosity, surface roughness, hardness, and Young’s modulus, were evaluated using SEM, XRD, surface profilometer, and microdurometer, respectively. The photocatalytic characterization was conducted by measuring their absorbance as a function of time using a spectrophotometer of visible and ultraviolet light in the wavelength range of 250–650 nm. Results showed that the crystallite and mean pore size reduced with increasing milling time, with the smallest values of 25 nm and 34 μm, respectively, after 36 h. This indicates that longer milling times result in a more compact and uniform structure, which could enhance the mechanical properties of the alloy. Structural characterization shows that the amount of the β-Ti phase increased with increasing milling time, resulting in the spherical morphology and texturing of the synthesized alloys. The milled alloys’ structural evolution and morphological changes were sensitive to their milling times. Also, the relative density, Young’s modulus, and hardness increased, reaching values of 89 %, 105 GPa, and 352 HV, respectively, due to grain size decreasing with increasing milling time. This suggests that longer milling times lead to a denser and harder alloy, which could be beneficial for its use in total hip prostheses. The photocatalytical characterization demonstrated that the degradation of orange II (OII) increased with increasing milling time. The Ti-25Nb-25Zr catalyst gave the best degree of degradation, which meant that the decolorization process could be operated rapidly and at a relatively low cost without UV irradiation. [ABSTRACT FROM AUTHOR]

The advanced soft magnetic material Fe-Co-Si ternary alloy has become a research hotspot in recent years due to its excellent balanced magnetic properties. When used in an environment where oceans and magnetic fields interact, the corrosion behavior of this alloy is currently not well understood. In this study, immersion experiments and electrochemical tests have been used to explore its corrosion behavior under conditions of no magnetic field, a uniform parallel magnetic field, and a vertical magnetic field with a magnetic field. The results indicate that the presence of a magnetic field accelerates corrosion while suppressing pitting and intergranular corrosion of the alloy. Moreover, compared to the perpendicular magnetic field, the impact is more pronounced when applying a parallel magnetic field due to the synergistic effect of Lorentz force and magnetic field gradient force. Additionally, the presence of Si elements affects the formation of Co oxide passivation film, which reduced the corrosion resistance of the alloy under both magnetic and non-magnetic field conditions. This finding contributes to filling the theoretical gap in the corrosion failure behavior of Fe-Co-Si alloy under magnetic field conditions. [ABSTRACT FROM AUTHOR]

High thermal conductivity ternary Mg alloys composed of Zn and Y pair with a negatively large mixing enthalpy was developed by optimization of alloy composition and heat-treatment conditions. Optimal alloy composition was Mg-1.88Zn-0.75Y (at%) alloy, in which the ratio of Zn content to Y content was 2.5 and the Y content was 0.75 at%. The alloy was composed of a-Mg+W phase (Mg3Zn3Y2)+I phase (icosahedral Mg3Zn6Y). Heat treatment under the optimal heat treatment conditions, where temperature, time and cooling rate were 633 K, 15 h and air cooling, respectively, improved the thermal conductivity from 114 to 141Wm-1K-1 that corresponds to 90% of the pure Mg thermal conductivity. Fine W phase precipitation in α-Mg matrix by the heat-treatment caused a reduction of solute Yelement in α-Mg matrix, resulting in improvement of the thermal conductivity. [ABSTRACT FROM AUTHOR]

Mn6Ni16Si7 intermetallic compounds, referred to as the G phase, and their precursors are recognized as potential secondary phases precipitated in neutron-irradiated steels and are the main cause of embrittlement in low-alloyed reactor pressure vessel steels under long-term operation. To obtain the mechanical properties and thermal stability of the G phase, two Mn-Ni-Si model alloys (composed of 21 mol%Mn-58 mol%Ni-21 mol%Si and 30 mol%Mn-58 mol%Ni-12 mol%Si) were annealed at 1,000°C. The existence of the G phase in both annealed ternary model alloys was confirmed by XRD and SEM/EDS. Meanwhile, the process of different Mn-Ni-Si ternary regions to the G phase transformation under 1,000°C annealing has also been discussed. Young's modulus and nano-hardness of the G phase were measured using the nanoindentation technique. The results showed similar values for the G phase in two alloys with Young's modulus of approximately 220 GPa, which is similar to Young's modulus of iron. This fact suggests the necessity of reconsideration of the hardening model contributed by G phase precipitates in reactor pressure vessels in the future. [ABSTRACT FROM AUTHOR]

Nd-Fe-C alloys have been reported as hard magnetic materials with a potential higher coercivity than Nd-Fe-B alloys. However, it has been seldom studied since its intrinsic properties were investigated in the last century. Here, we revisited the structure, phase precipitation and magnetic properties of rapidly quenched ternary Nd-Fe-C alloys for further understanding their composition-microstructure-property relationships. The Nd10+xFe84−xC6 (x = −2, 0, 2, 3, 4, 5) alloys with various compositions were prepared by melt spinning. The results show that the hard magnetic Nd2Fe14C phase can be hardly formed in the as-spun alloys. Instead, the alloys are composed of soft magnetic α-Fe phase and planar anisotropic Nd2Fe17Cx phase. After annealing above 650 °C, the Nd2Fe14C phase is precipitated by the peritectoid reaction. All optimally annealed alloys contain Nd2Fe14C and Nd2Fe17Cx phases, while the presence and content of α-Fe phase are determined by the alloy composition. The crystallization degree of the as-spun alloys has an effect on their magnetic properties after annealing. After the annealing treatment, partly crystallized as-spun alloys exhibit better magnetic properties than the amorphous alloys. The intrinsic coercivity Hcj = 847 kA/m, remanence Jr = 0.69 T, and maximum energy product (BH)max = 64.3 kJ/m3 were obtained in the Nd14Fe80C6 alloy annealed at 725 °C. The formation of the Nd2Fe14C and Nd2Fe17Cx phases with the Nd2O3 phase precipitated at the triangular grain boundaries is responsible for its relatively good properties. Although the magnetic properties of Nd-Fe-C alloys obtained in this work are inferior to those of Nd-Fe-B, the present results help us to further understand the magnetic behavior of Nd-Fe-C alloys. [ABSTRACT FROM AUTHOR]

As biodegradable materials, zinc (Zn) and zinc-based alloys have attracted wide attention owing to their great potential in biomedical applications. However, the poor strength of pure Zn and binary Zn alloys limits their wide application. In this work, a stir casting method was used to prepare the Zn-1Fe-xSr (x = 0.5, 1, 1.5, 2 wt.%) ternary alloys, and the phase composition, microstructure, tensile properties, hardness, and degradation behavior were studied. The results indicated that the SrZn13 phase was generated in the Zn matrix when the Sr element was added, and the grain size of Zn-1Fe-xSr alloy decreased with the increase in Sr content. The ultimate tensile strength (UTS) and Brinell hardness increased with the increase in Sr content. The UTS and hardness of Zn-1Fe-2Sr alloy were 141.65 MPa and 87.69 HBW, which were 55.7% and 58.4% higher than those of Zn-1Fe alloy, respectively. As the Sr content increased, the corrosion current density of Zn-1Fe-xSr alloy increased, and the charge transfer resistance decreased significantly. Zn-1Fe-2Sr alloy had a degradation rate of 0.157 mg·cm−2·d−1, which was 118.1% higher than the degradation rate of Zn-1Fe alloy. Moreover, the degradation rate of Zn-1Fe-xSr alloy decreased significantly with the increase in immersion time. [ABSTRACT FROM AUTHOR]

Activating non-basal slip is essential to enhance the ductility and formability of Mg alloys at room temperature. To determine favorable dopant species for lowering the energy barrier of (10 1 ¯ 1) slip system in Mg alloys, we trained various machine learning models using a dataset from 106 distinct elemental species and 29 unique calculations obtained from density functional theory (DFT). The models, including regression decision trees, random forest, and linear and polynomial regression, prioritized features affecting the unstable stacking fault energy (USFE) of the slip system, crucial for activating non-basal slip. A third-degree polynomial regression model was selected for its acceptable accuracy without significant overfitting, enhanced by Shapley values to determine the most significant features affecting the USFE. The forces on Mg atoms adjacent to the dopant, the angle formed by adjacent Mg in relation to the dopant atom, and localized charges on the adjacent atoms to the dopant emerged as significant for determining the USFE. The predictive capability of the model was validated using lasso regression, showing accurate prediction of the USFE values for ternary Mg alloys. Our model provides a strong baseline system for determining successful alloying combinations to potentially enhance Mg ductility at room temperature. [ABSTRACT FROM AUTHOR]

The Cu-Pb-As ternary system is a fundamental subsystem in metallurgy, and the oxidation behavior of its components elements is an important issue in alloy preparation, particularly with copper/lead systems. To improve arsenic removal in the copper fire-refining process, a Cu-based alloy with high Pb and As content was prepared based on increasing the amounts of lead and arsenic impurities in the blister/secondary copper, and the distribution behavior of As during the alloy oxidation process was investigated. The experiments were undertaken at 960–1080°C and oxygen partial pressures of 10−8–10−5 atm. The phase equilibration-quenching-EPMA technique was applied to study the phase compositions and concentrations as well as the oxidation behavior of the alloy components. The results show that arsenic in the Pb-bearing liquid alloy was readily oxidized, and the liquid alloy gradually converted into solid copper and oxides. Arsenic and lead were enriched in the quenched samples' oxides, with the distribution coefficient of As able to exceed 30. The distribution coefficient of As tended to rise when the experimental temperature was increased, yet the oxygen partial pressure had little influence on it. The oxidation degree of arsenic in the oxides was found to be predominantly trivalent, like Pb3(AsO3)2 or Pb2As2O5. [ABSTRACT FROM AUTHOR]

Two ultrasonic modes, i.e., continuous and pulsed ultrasounds, were introduced into the directional solidification process of Cu68.3Al27.6Ni4.1 alloy. A columnar-to-equiaxed structure transition occurred to primary β(Cu3Al) phase within continuous ultrasonic field, which was accompanied with a grain size reduction by 7.5 times. Under pulsed ultrasound, β phase maintained the fine columnar structures with a similar grain size. In the former case, numerous β phase nucleation sites formed ahead of solid/liquid (S/L) interface because of the large local undercoolings induced by transient cavitation. Meanwhile, intensive acoustic streaming suppressed the liquid temperature gradient from 120 to 85 K/cm, which interrupted the solute transportation along heat flow direction and resulted in equiaxed microstructures. Under the intermittent ultrasonic action in the latter case, fewer nucleation sites were generated near S/L interface but small columnar β grains were split from the original ones under stable cavitation. Since no steady convection was driven, the liquid temperature gradient of 110 K/cm remained almost constant, making those grains grow into refined columnar structures. Under the action of pulsed ultrasound, the yield strength was enhanced by a factor of 1.5 because of grain refinement strengthening, together with 94 pct shape recovery rate due to columnar grain structures. [ABSTRACT FROM AUTHOR]

Due to the critical world population aging issue, biomaterials are important topics in the biomedical community. Among the biomedical materials, shape memory alloys (SMAs) are considered to be promising materials owing to their functionalities, such as shape memory effect (SME) and superelasticity (SE). Ti–Mo–Al-based alloys, which are biocompatible materials, are basic materials in the Ti-based SMAs due to the evaluation of the phase stability through the calculations of Mo and Al equivalents. This study, in addition, introduced Zr into the Ti–Mo–Al-based alloys for its highly biocompatibility and being a fine modifier to tune the phase stability. The mechanical (i.e., strength and elongation) and functional (i.e., SME and SE) properties have been investigated in this study to reveal the practicability of the biomedical applications for human usage. It was found that addition of Zr to the Ti–Mo alloy shows slight influence on the mechanical properties of the binary Ti–Mo alloy. With the addition of Al, that is, ternary Ti–Mo–Al alloys, two-stage yielding was found in the tensile examinations. Among all the alloys, the Ti–5.5Mo–4Al, the Ti–5.5Mo–4Al–6Zr, and the Ti–5.5Mo–8Al–6Zr (mol pct) alloys performed excellent shape recovery of about 100 pct in the bending and heating tests. Especially, the Ti–5.5Mo–4Al–6Zr and the Ti–5.5Mo–8Al–6Zr alloys further show high strength. Results in this study could be a guideline for the design of the fundamental Ti–Mo–Al-based SMAs. [ABSTRACT FROM AUTHOR]

Rechargeable aqueous zinc‐ion batteries (AZIBs) are one of the most promising post‐lithium battery technologies due to their low cost, high safety, and environmental friendliness. However, their practical development is hindered by the issues of Zn metal anodes, including dendrite growth, passivation, hydrogen evolution and other side reactions. Herein, to circumvent these issues, a facile and universal alloy electrodeposition strategy is proposed to construct a 3D structured ternary Zn alloy artificial interphase layer on Zn foil as an anode for high‐performance AZIBs. The density functional theory (DFT) theoretical calculations, in situ optical visualization and spectroscopic results validate that the zincophilic Zn─Sn─Bi@Zn ternary alloy anode with lower migration energy barrier and weak hydrogen adsorption sites can promote the uniform Zn deposition and suppress hydrogen evolution reactions. The Zn─Sn─Bi@Zn//NH4V4O10 full cell demonstrates a high specific capacity 110.4 mAh g−1 even after 10 000 cycles at 5.0 A g−1. Notably, the full cell with a high NH4V4O10 cathode loading mass of ≈20.0 mg cm−2 maintains cyclic stability for 400 cycles. This work proposes an innovative Zn‐based ternary alloy anode methodology as a design strategy for advanced AZIBs and beyond. [ABSTRACT FROM AUTHOR]

Ultra-high temperature ceramics (UHTCs) are refractory transition-metal carbides, nitrides, and borides with the highest melting temperatures known materials, making them prime candidates for applications in aerospace and hypersonic vehicles. Of the UHTCs, tantalum carbide (TaC) and hafnium carbide (HfC) feature the highest melting temperatures. We investigated the binderless consolidation of HfC/TaC powder blends using Field Assisted Sintering Technology (FAST). Powders consisting of 90/10, 50/50, and 10/90 vol% HfC:TaC were sintered to high densities (>94 %). Bulk and nanomechanical, chemical, and microstructural characterization revealed substantially greater strength, hardness, and stiffness for ternary alloys. Mechanical properties correlated with physiochemical analysis indicated trace oxygen phases, solid-solution strengthening, and nonstoichiometric carbon were the key mechanisms driving the peak property enhancement of the 50 vol% solid-solution sample, despite lower densities. This study provides insight into optimizing the compositional design of HfC-TaC alloys by balancing influences from solid solution strengthening and the thermodynamic effects of oxygen/carbon stoichiometry. [ABSTRACT FROM AUTHOR]

An innovative polyphosphide route is developed to synthesize a series of P-doped PdAu ternary alloys. The alloying of P and Au optimizes the electronic structure and reduces the back-donation of d electrons to CO. Meanwhile, the generation of CO is largely inhibited by the highly selective direct pathway arising from the synergistic electron/ligand effect of Au and P, leading to a remarkable anti-poisoning capability for formic acid oxidation. [ABSTRACT FROM AUTHOR]

The NiCoFe-based alloys are potential high-performing bifunctional electrocatalysts towards overall alkaline water splitting, though it is still challenging to achieve this goal. Herein, the NiCoFe/CeO 2-x heterostructure with abundant interfacial oxygen vacancies is constructed through in - situ hydrogenation. The strong metal-support interaction favors the formation of the medium-entropy NiCoFe ternary alloy and the interfacial oxygen vacancies, while the introduction of the cobalt highly increases the electrochemically active surface area (ECSA). The ECSA of the NiCoFe/CeO 2-x is more than 3 times those of the NiCoFe, NiFe/CeO 2-x , NiCo/CeO 2-x and CoFe/CeO 2-x. Therefore, the NiCoFe/CeO 2-x shows high catalytic performance towards both hydrogen evolution reaction and oxygen evolution reaction with a small overpotential of 42 and 238 mV at 10 mA cm−2 in 1 M KOH, respectively. More importantly, the NiCoFe/CeO 2-x heterostructure with optimal elemental composition demonstrates excellent catalytic performance towards overall water splitting, exhibiting a small cell voltage of 1.52 V at 10 mA cm−2 without i R compensation. In addition, it shows good working stability in the overall water splitting at 100 mA cm−2 during a period of >10 h. • The strong metal-support interaction favors the NiCoFe ternary alloy formation. • The NiCoFe/CeO 2-x possesses abundant interfacial oxygen vacancies. • The introduction of Co greatly enhances the electrochemically active surface area. • The NiCoFe/CeO 2-x is highly active towards both hydrogen and oxygen evolution. • The high activity is due to the synergistic effect between NiCoFe and CeO 2-x. [ABSTRACT FROM AUTHOR]

Atomistic simulations are crucial for predicting material properties and understanding phase stability, essential for materials selection and development. However, the high computational cost of density functional theory calculations challenges the design of materials with complex structures and composition. This study introduces new data acquisition strategies using Bayesian-Gaussian optimization that efficiently integrate the geometry of the convex hull to optimize the yield of batch experiments. We developed uncertainty-based acquisition functions to prioritize the computation tasks of configurations of multi-component alloys, enhancing our ability to identify the ground-state line. Our methods were validated across diverse materials systems including Co-Ni alloys, Zr-O compounds, Ni-Al-Cr ternary alloys, and a planar defect system in intermetallic (Ni1−x, Cox)3Al. Compared to traditional genetic algorithms, our strategies reduce training parameters and user interaction, cutting the number of experiments needed to accurately determine the ground-state line by over 30%. These approaches can be expanded to multi-component systems and integrated with cost functions to further optimize experimental designs. [ABSTRACT FROM AUTHOR]

The structural stability, electronic structure, and optical properties of the novel YxGd1-xN ternary alloys were studied using the FP-LAPW method with the generalized gradient approximation + Hubbard U (GGA + U). Our results reveal that YxGd1-xN alloys can be experimentally synthesized because they exhibit energetic and mechanical stability. All these systems present semiconducting behavior. Both GdN and YN are indirect band gap semiconductors while YxGd1-xN alloys are direct band gap semiconductors for $x = 0.25\comma \; 0.5\comma \; 0.75$ x = 0.25 , 0.5 , 0.75 because of hybridization between d (Y) and Gd(f) orbitals in the vicinity of the Fermi energy level. The f-d coupling induces the major magnetic moments on the Gd atom. The absorption spectra are reasonably high (>105 cm−1) and the bandgap energy and structure spacing match between YN and GaN which made YxGd1-xN alloys suitable for optoelectronic applications. In the absence of experimental work, our results can be useful for further studies. [ABSTRACT FROM AUTHOR]

Thin films of FePtCo ternary alloy with 100 nm thickness have been deposited on an Si substrate using a DC magnetron sputtering system by co-sputtering of Co metal target and Fe40Pt60 alloy target in three different conditions, i.e. as-deposited at room temperature, annealed at 400 °C ${}_{}^ \circ C$ ∘ C , and deposited on the seed- layer. The effects of target sputtering power, leading to different compositions and various deposition conditions on surface roughness of films and magnetic properties, were studied. The average surface roughness of the as-deposited films decreases with the increase in the sputtering power of the Co target. For the annealed and seed-layered films, an increase in Co sputtering power resulted in an increased in roughness. Moreover, the annealed films possess smallerlower roughness due to an increase in the surface mobility. On the other hand, the Cu seed- layer decreases the roughness by preventing the diffusion of the film into the substrate. The room -temperature M-H measurement shows that the films exhibit soft ferromagnetism with coercivity in the order of ${10^3}$ 10 3 A/m and large saturation magnetizationmagnetisation of the order ${10^6}$ 10 6 A/m. The saturation magnetizationmagnetisation decreases with the increase in the sputtering power and is not influenced by the film surface roughness. On the other hand, riseincrease in surface roughness leads to decrease in coercivity of the films. HIGHLIGHTS: Thin films of FePtCo ternary alloy have been deposited by co-sputtering of Co metal target and Fe40Pt60 alloy target. The effects of surface roughness of films on magnetic properties were studied. The room-temperature M-H measurement shows that the films exhibit soft ferromagnetism. The saturation magnetisation decreases with sputtering power and is not influenced by the film surface roughness. On the other hand, increase in surface roughness leads to decrease in coercivity of the films. [ABSTRACT FROM AUTHOR]

Gamma-ray, charged particles and neutron-shielding properties of ternary alloy materials, (97.3 – x) Pb – x Cd – 2.7Ag (x = 10, 18 and 30) have been theoretically investigated. First, the effectiveness of gamma-ray shielding for the alloys was studied by using the Phy-X/PSD programme. Mass and linear attenuation coefficients (MAC and LAC), half-value layer (HVL), tenth-value layer (TVL), mean free path (MFP), effective atomic numbers (Zeff), effective electron densities (Neff) and effective conductivity (Ceff) were calculated for photon energy range 0.015–15 MeV. Second, the mass stopping powers (MSPs; dE/ρdx; MeVcm2/g) and ranges for electron, proton and alpha particle interactions were calculated at energy 0.01–20 MeV. Finally, the removal cross-section of fast neutron (FNRCS) for the alloys was calculated by the partial density method. Moreover, the neutrons and gamma-rays shielding effectiveness of ternary alloys were investigated using Monte Carlo (MCNP4b). The MCNP4b calculations were performed for neutrons in the energies 4 and 4.5 MeV. While the shielding parameters of gamma rays were done in the energy range of 0.015–15 MeV. The obtained results of radiation shielding showed that the P1 sample owns a good shielding effectiveness against neutrons and gamma rays compared to previously published studies. The comparison of the computed values has revealed a reasonable agreement between Phy-X/PSD and MCNP4b. This study gives essential data for potential applications of these materials in nuclear reactor core design and other industries for the evaluation of effective ionising radiation shielding materials. [ABSTRACT FROM AUTHOR]

Cobalt-based ternary superalloys were prepared from the consolidation of high purity cobalt, tungsten and tantalum elemental powder using spark plasma sintering technique. The composition of the alloys was fixed, so also were the sintering pressure (50 MPa) and heating rate (150 °C/min). However, the samples sintering temperatures were varied from 800 to 1400 °C, with holding time of 10 and 15 min. The microstructure, phase and crystallographic characterizations were done using scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS), optical microscopy and X-ray diffraction spectroscopy. Mechanical properties of the Co-alloys were evaluated using Vickers microhardness analytical data. Sintering data analysis indicates a two-step major and minor densification modes in the samples, and morphological images show evolution in the microstructure based on varied sintering parameters. Phase partitioning due to spinodal decomposition was observed in the alloys (1000 to 1400 °C). Crystallographic peak intensities were observed to increase with sintering temperature up to 1200 °C, whereas structural amorphization occur at 1400 °C. The microhardness improved from 358.74 to 594.64 HV for sintered alloy at 1200 °C. Alloy samples sintered at 1200 °C and of 10 min dwelling time have optimum mechanical property. [ABSTRACT FROM AUTHOR]

Decarbonization of transportation sector is critical to achieve net-zero emissions economy by 2060. It is of importance to develop highly efficient electrocatalysts for decarbonization. Ni-Mo-P ternary alloy catalysts were electrodeposited on Cu foam (CF), and the rough surface of Ni-Mo-P/CF catalysts was composed of uniformly dense small clusters with the size of 200 nm. The catalyst was composed of a mixture of nanocrystals and amorphous, with metallic Ni and its solid solution, Ni and Mo oxides, and Ni(OH)2. The Ni70.2Mo27.0P2.8/CF catalyst exhibited Tafel slope of 63.1 mV·dec−1 in alkaline medium, and delivered a current density of 10 mA·cm−2 at an overpotential of 68 mV, demonstrating the excellent hydrogen evolution reaction (HER) activity due to the large active surface area, the synergistic effect and high electrical conductivity of the electrode. After 1000 cycles testing, Ni70.2Mo27.0P2.8/CF catalyst showed an increase of 2.8 mV in hydrogen evolution overpotential and almost no voltage decay was present in chronopotentiometric test for 10 h. The good HER performance of Ni-Mo-P/CF catalysts had a significant potential to be utilized in commercial water electrolyzer. [ABSTRACT FROM AUTHOR]

Fe-Ni-Co alloy films demonstrate outstanding soft magnetic properties and are widely used as magnetic materials. The ultrasonic-assisted electrodeposition method is highly regarded for its merits in improving alloy film performance. In this study, Fe-Ni-Co alloy film with a uniform composition was fabricated through ultrasonic-assisted electrodeposition. The effects of the electrodeposition parameters on the composition and microstructure of the Fe-Ni-Co alloy films were studied. The results revealed that lower initial electrolyte pH, temperature (T), and ultrasonic power (P) were conducive to the increase of the iron content of the alloy films. As the ultrasonic power increased, the crystal structure of the Fe-Co-Ni films changed from bcc (FeCo) to fcc (NiFe), and the mean grain size decreased. When the electrodeposited condition was pH = 2, T = 50°C, and P = 45 W, the Fe58.36Ni36.01Co5.63 alloy film showed a better corrosion resistance than 304 stainless steels. When the electrodeposited condition was pH = 2, T = 50°C, and P = 90 W, the Fe53.84Ni41.66Co4.48 alloy film exhibited good magnetic properties, and the saturation magnetic induction and coercivity were 1.75 T and 85 A/m, respectively, which was much better than Fe-Co-Ni alloy films (Ni: about 40 wt.%) prepared by traditional electrodeposition. [ABSTRACT FROM AUTHOR]

The effective atomic radii of the constituent elements and their temperature dependence in quaternary and ternary subset alloys derived from the CrMnFeCoNi high-entropy alloy have been experimentally determined by a combination of lattice parameter measurements at room temperature and thermal expansion measurements down to the liquid helium temperature. The determined relative order of the effective atomic radii at 0 K is Co << Cr < Ni < Fe << Mn. The temperature dependence of the effective atomic radii differs from each other, but the difference is not large enough to change the relative order of the effective atomic radii at 0K and room temperature. Absolute values and relative order among the elements do not agree with those calculated using the ab-initio calculations. [ABSTRACT FROM AUTHOR]

The growth of two‐phase eutectic colonies is a frequently observed phenomenon in the microstructure of directionally solidified ternary alloys. The formation of these macroscopic structures is driven by microscopic instabilities, caused by minor component impurities, diffusing into the liquid from the two solidifying phases. Due to an accumulation of this impurity component, a morphological instability at the eutectic front leads to the formation of eutectic colonies. In this work, the phase‐field method is used to investigate the influence of different melt composition and hence of the adjusting phase fractions on the growth of eutectic colonies. For this purpose, specially designed model systems, N‐xA‐yC, with defined phase fractions of the solids are generated on the basis of the high performance material NiAl‐34Cr. Based on these models, the evolution of eutectic colonies is investigated in two‐ and three‐dimensional (3D) large‐scale simulations with up to 3⋅109 cells. To perform these highly computationally intense large‐scale 3D simulations, the computational framework used is optimized in several layers. The results obtained show the influence of the melt composition on the formation and characteristics of the evolved eutectic colonies and provide new insights into the formation of these macroscopic structures. [ABSTRACT FROM AUTHOR]

In-situ laser-induced breakdown spectroscopy (LIBS) was used for measurements on molten aluminum alloys containing 0.6 wt pct magnesium in the melt temperature range 685 °C to 790 °C. With increasing melt temperature, an exponential growth of magnesium LIBS emission signals was observed, a phenomenon that has previously been attributed to the presence of Mg vapor above the melt surface. Here we show how this temperature dependence of the magnesium signal is affected by the presence of a second alloying element in the melt. For dilute ternary aluminum alloys Al–Mg–M, with M = Si, Zn, or Sn, the change in vapor-phase contribution to the Mg signal was found to be linearly correlated with the concentration of the additional alloying element but differing in sign and magnitude. Ternary alloys containing group-II alloying elements (M = Be, Ca, or Sr), known to inhibit oxidation of the melt, were also studied. The presence of these elements had a strongly reducing effect on the vapor-phase component of the Mg LIBS signal. We attribute this decrease to the formation of Be, Ca, or Sr-containing oxides that effectively inhibit the transport of Mg from the melt to the surface and into the vapor phase. [ABSTRACT FROM AUTHOR]

Pd-based catalysts exhibit higher catalytic activity and durability in many electrochemical reactions. However, the electrochemical performance can be further enhanced by fine-tune of the alloy composition. Although binary alloys have been fully studied, the multicomponent alloys are far beyond understanding, which leaves cocktail effect a compromised explanation for the high-entropy alloy. Herein Pd nanosheet-seeded growth was used to synthesize a Pd-Zn-Cd ternary alloy by accurately controlling the Pd-Zn-Cd molar ratio through adjusting the amount of introduced Cd precursor. Through analysis of the crystal phase structure of PdCdZnx and PdZnxCd1−x, the competitive relationship of Zn and Cd in the alloying process with Pd was unveiled: Pd1Cd1 intermetallics (IMC) is thermodynamically favored over Pd1Zn1 IMC in the ternary system. However, the increased structure stability of PdCd over PdZn does not bring about increased durability in the catalytic ethanol oxidation reaction. The morphology selection of Pd seeds is also crucial for the study, as Pd cubes, Pd tetrahedrons, and Pd octahedrons do not form PdZn in the same protocol. The successful alloying through the seeded growth depends on the maximum diffusion depth of foreign atoms into the seed. [ABSTRACT FROM AUTHOR]

Abstract Most of published research on magnetic hyperthermia focused on iron oxides, ferrites, and binary alloy nanostructures, while the ternary alloys attracted much limited interest. Herein, we prepared NiCuCo ternary alloy nanocomposites with variable compositions by mechanical alloying. Physical properties were fully characterized by XRD, Rietveld analysis, XPS, SEM/EDX, TEM, ZFC/FC and H-M loops. DFT calculations were used to confirm the experimental results in terms of structure and magnetism. The results showed that the fabricated nanoalloys are face centered cubic (FCC) with average core sizes of 9–40 nm and behave as superparamagnetic with saturation in the range 4.67–42.63 emu/g. Langevin fitting corroborated the superparamagnetic behavior, while law of approach to saturation (LAS) was used to calculate the magnetic anisotropy constants. Heating effciencies were performed under an alternating magnetic field (AMF, H0 = 170 Oe and f = 332.5 kHz), and specific absorption rate (SAR) values were determined. The highest magnetic saturation (Ms), heating potentials, and SAR values were attained for Ni35Cu30Co35 containing the lowest Cu but highest Ni and Co percentages, and the least for Ni15Cu70Co15. Importantly, the nanoalloys reached the required temperatures for magnetic hyperthermia (42 °C) in relatively short times. We also showed that heat dissipiation can be simply tuned by changing many parameters such as concentration, field amplitude, and frequency. Finally, cytotoxicity viability assays against two different breast cancer cell lines treated with Ni25Cu50Co25 nanoalloy in the presence and absence of AMF were investigated. No significant decrease in cancer cell viability was observed in the absence of AMF. When tested against tumorigenic KAIMRC2 breast cancer cells under AMF, the NiCuCo nanoalloy was found to be highly potent to the cells (~ 2-fold enhancement), killing almost all the cells in short times (20 min) and clinically-safe AC magnetic fields. These findings strongly suggest that the as-prepared ternary NiCuCo nanoalloys hold great promise for potential magnetically-triggered cancer hyperthermia.

The thermophysical properties of Si–Ge–Ag alloys in a broad temperature range are essential for the design of electronic devices. In this work, relationships between specific heat, thermal expansion, thermal conductivity and temperature, as well as chemical composition of Si–Ge–Ag alloys were clarified. Moreover, various thermophysical properties' prediction strategies of multicomponent alloys from pure elements were evaluated. The specific heat of Ag–Si, Ag–Ge, Si–Ge, and Si–Ge–Ag alloys was determined by the differential scanning method. The results showed a significant increase with rising temperature at low temperatures followed by a gradual rise at high temperatures. The specific heat reached the maximum value when a small amount of Si/Ge was introduced to Ag. The coefficient of thermal expansion was obtained by a dilatometric method and increased slightly with the increasing temperature, while decreased linearly with the increase in the Si/Ge content. Furthermore, the thermal conductivity was investigated via a laser flash apparatus. It decreased with rising temperature when the Ag content is smaller than 50%, whereas it increased with rising temperature when the Ag content exceeds 50%. The thermal conductivity of Si–Ge alloys decreased with rising temperature and reached the local minimum for Si–Ge alloys with an equiatomic ratio of Si and Ge. More importantly, the experimental results reveal that the thermal expansion that is related to volume can be estimated approximately by pure metals in Si–Ge–Ag alloys. However, this rule cannot be applied to specific heat and thermal conductivity, which is due to the influence of lattice vibration, electronic scattering, and microstructure. [ABSTRACT FROM AUTHOR]

The ultrafine PtNiRu ternary alloy nanowires exhibit exceptional catalytic activity and durability for both oxygen reduction reaction and methanol oxidation reaction. The incorporation of Ru modulates the d-band center of Pt atoms, facilitating the desorption of oxygenated intermediates and enhancing stability through the formation of robust Pt Ru metal bonds. [Display omitted] Direct methanol fuel cells rely on the efficiency of their anode/cathode electrocatalysts to facilitate the methanol oxidation reaction and oxygen reduction reaction, respectively. Platinum-based nanocatalysts are at the forefront due to their superior catalytic properties. However, the high-cost, scarcity, and low CO tolerance of platinum pose challenges for the scalable application of DMFCs. Herein, we report novel ultrathin ternary PtNiRu alloy nanowires to improve Pt utilization and CO tolerance. These novel electrocatalysts incorporate the oxophilic metal Ru into ultrathin PtNi nanowires, aiming to enhance the intrinsic activity of platinum while leveraging the long-term durability and high utilization efficiency provided by the bimetallic synergistic effect. The PtNiRu NWs significantly enhance both mass activity and specific activity for ORR, performing about 6.9 times and 3.9 times better than commercial Pt/C, respectively. After a rigorous durability test of 10,000 cycles, the PtNiRu NWs only exhibited a 25.2 % loss in mass activity. Additionally, for MOR, the MA and SA of PtNiRu NWs exceed that of Pt/C catalyst by 4.30 and 2.72 times, respectively, and exhibit exceptional resistance to CO poisoning. Theoretical insights from density functional theory calculations suggest that the introduction of Ru modulates the d-band center of the surface Pt atoms, which contributes to decreased binding strength of oxygenated species and an elevated dissolution potential, substantiating the enhanced performance metrics, and the durability enhancement stems from the stronger Pt M bonds than those in PtNiRu NWs resulted from Pt Ru covalent interactions. These findings not only provide a new perspective on platinum-based nanocatalysts but also significantly advance the quest for more efficient and durable electrocatalysts for DMFCs, representing a substantial stride in fuel cell technology. [ABSTRACT FROM AUTHOR]

The physical origins of composition-, temperature-, and size-motivated changes in refractive index in crystals have long been a puzzle. Combining the bond-order-length-strength theory, local bond average approach, and core–shell structural model, we investigated the refractive indexes in dependencies of composition, temperature, and size for the ternary wurtzite group-Ⅲ nitride alloys. The theoretical reproduction of the observations disclosed that (i) the doping of small atoms caused the contraction in bond length, the strengthening in bond energy, and the decrease of refractive index, whereas the doping of large atoms led to an elongation of bond length, a weakening of bond energy, and an increase of refractive index; (ii) the refractive index is inversely proportional to the cohesive energy and the cube of the Debye temperature; and (iii) with the gradual decrease in solid size, the coordination number lowers, the bond length contracts, the bond energy gains, the surface-to-volume ratio rises, and the refractive index decreases. The proposed formulation not only shows an in-depth comprehension of the physical essence of the stimuli impact on the refractive index but also is expected to be conducive to the exploitation, optimization, and operation of the new-type photonic, piezoelectric, and pyroelectric nanometer devices for the ternary wurtzite alloys. [ABSTRACT FROM AUTHOR]

In this investigation, we employ density functional theory with the generalized gradient approximation of Wu–Cohen and the modified Beck–Johnson approach. Our focus is on examining the structural, electronic and thermodynamic properties of ternary chalcopyrite CdXP2 (X: Si and Sn) compounds. Our computed results of ternary structures for structural properties, for instance, tetragonal distortion, equilibrium lattice constants and bond lengths, show good agreement with the available results of the experimental and theoretical calculations. Our calculated positive results of cohesive energy and negative values of the formation energies of the title materials show their thermodynamic stability as well as highlight their possible experimental fabrication at these concentrations. From band structure calculations, it is found that the energy bandgap is of direct nature at Γ–Γ symmetry points for both ternary and quaternary alloys; however, the width of the bandgap is found to be decreased with increasing Sn concentration in the CdSi1–xSnxP2 alloys. Moreover, thermodynamic properties using the quasi-harmonic Debye model are also computed. Our study provides a platform for further experimental and theoretical investigations to expose the potential of these materials for their applications. [ABSTRACT FROM AUTHOR]

In this investigation, we employ density functional theory with the generalized gradient approximation of Wu–Cohen and the modified Beck–Johnson approach. Our focus is on examining the structural, electronic and thermodynamic properties of ternary chalcopyrite CdXP2 (X: Si and Sn) compounds. Our computed results of ternary structures for structural properties, for instance, tetragonal distortion, equilibrium lattice constants and bond lengths, show good agreement with the available results of the experimental and theoretical calculations. Our calculated positive results of cohesive energy and negative values of the formation energies of the title materials show their thermodynamic stability as well as highlight their possible experimental fabrication at these concentrations. From band structure calculations, it is found that the energy bandgap is of direct nature at Γ–Γ symmetry points for both ternary and quaternary alloys; however, the width of the bandgap is found to be decreased with increasing Sn concentration in the CdSi1–xSnxP2 alloys. Moreover, thermodynamic properties using the quasi-harmonic Debye model are also computed. Our study provides a platform for further experimental and theoretical investigations to expose the potential of these materials for their applications. [ABSTRACT FROM AUTHOR]

The pressure dependence of mechanical and electrical properties of AlAs1-xPx is studied within the pressure range of 0–120 kbar using the empirical pseudopotential method (EPM) with virtual crystal approximation (VCA). There is a good agreement between the estimated data and the available experimental measurements. The electronic band gap of AlAs1-xPx under the impact of pressure has been determined. The mechanical stability under the pressures is evaluated by the stability criterion, based on the elastic constants that are determined at various pressures. The values of bulk, shear, and Young's moduli are determined which rise with the rise in pressure. The computed bulk/shear values indicate that the alloys under investigation are ductile. [ABSTRACT FROM AUTHOR]

Binary alloys of platinum (Pt) are well‐studied to address the poor poisoning resistance of Pt. Among them, the ordered alloys, also known as intermetallics, tend to show exceptional advantages in activity and durability. In contrast, the medium and high‐entropy Pt alloy systems, with three or more elements, have been reported with better performance but not fully understood, due to the complex relationship of elemental miscibility. Herein a unique asymmetric synergistic effect in the ordering process of a series of ternary alloy AuxPt1‐xCu3 (x = 0‐1) is reported. The volcano plot of ordering degree (OD) in AuxPt1‐xCu3 (x = 0‐1) shows its peak in the Au‐rich samples but gradually shifts to Au/Pt equal molar ratio with the increasing temperature. Based on formation energy calculation and molecular dynamics analysis, the unique ordering trend of ternary alloys and the shift of OD peak position are rationalized. Among the studied samples, Au0.4Pt0.6Cu3‐350 sample exhibits the highest mass activity in electrocatalytic ethanol oxidation (3.58 A·mgAu+Pt−1), 4.4 times higher than that of commercial Pt/C. This work not only explores the unique asymmetrical effect in the OD of ternary intermetallics, but also helps to understand the complex inter‐metallic relationship in the medium‐entropy and high‐entropy alloys. [ABSTRACT FROM AUTHOR]

The hot corrosion behavior of two ternary Mo–Si–Ti alloys (eutectic Mo–20.0Si–52.8Ti (at.%) and eutectoid Mo–21.0Si–34.0Ti (at.%)) was investigated at 700 ° $700^\circ $C and 900 ° $900^\circ $C for up to 100 h. Both Mo‐based alloys evidenced a hot corrosion attack, resulting in a uniform attack of the substrate surface. The higher Ti content of the eutectic alloy significantly reduced the formation of solid and volatile Mo oxides compared with the eutectoid alloy. After 24 h at 700 ° $700^\circ $C, the corrosion products formed on the eutectic alloy were only one‐tenth the thickness of the layers formed on the eutectoid alloy. The corrosion products were examined with optical and electron microscopy. Semiquantitative electron probe micro analysis and X‐ray diffraction measurements were used to identify the formed phases. The underlying corrosion mechanisms comprising not only hot corrosion‐induced fluxing but also oxidation‐induced pesting are discussed in detail. [ABSTRACT FROM AUTHOR]

The use of hydrogen is pivotal for the energy and industrial transition in order to mitigate the effects of climate change. As technologies like fuel cells, e-fuels, and the semiconductor industry increasingly demand pure hydrogen, the development of efficient separation methods is crucial. While traditional methods such as pressure-swing adsorption are common, palladium (Pd)-based membranes are a promising alternative due to their energetic efficiency. This review summarizes the recent advances in Pd-based membranes for hydrogen separation over the last six years. It provides a theoretical overview of hydrogen permeation through membranes and examine the characteristics of various Pd alloys adopted in membrane fabrication, discussing the advantages and disadvantages of binary and ternary alloys, for different membrane types, including self-supported and supported membranes, as well as the role of intermediate layers. Additionally, the membrane characteristics used in some recent works on self-supported and supported Pd membranes are analyzed, focusing on operational parameters like permeability, selectivity, and durability. Finally, this review emphasizes the significant progress made in enhancing membrane performance and discusses future directions for industrial applications. [ABSTRACT FROM AUTHOR]

The enthalpies of mixing in liquid alloys of the ternary Al−Ce−Co system were determined along four sections (with a constant mole fraction ratio xCe/xCo=0.77/0.23 and xCe/xCo=0.35/0.65 up to xAl=0.2 at 1700 K; with xAl/xCo=0.76/0.24 up to xCe=0.3 and xAl/xCe=0.30/0.70 up to xCo=0.23 at 1823 K) via isoperibolic calorimetry. The enthalpies of mixing in the liquid Al−Ce−Co alloys are large exothermic values. A comparison of the experimentally obtained results for the enthalpies of mixing of liquid alloys and those calculated by the regular Redlich‐Kister‐Muggianu model, taking into account only the data for binary constituent systems, indicates the specific exothermic 'ternary' contribution to the energy of formation of Al−Ce−Co ternary alloys. Data on the partial enthalpy of mixing of cobalt at infinite dilution indicate the involvement of cerium 4 f‐electron in the process of alloy formation. [ABSTRACT FROM AUTHOR]

Efficient ethanol oxidation reaction (EOR) catalysts with anti‐poisoning ability and high selectivity are in high demand for the widespread application of direct ethanol fuel cells (DEFCs). Here, the PdSnW ternary alloy nanoparticles are synthesized by a facile solvothermal method and exhibit an enhanced EOR catalytic performance. CO stripping experiment, X‐ray photoelectron spectroscopy and in situ Fourier transform infrared are employed to study the correlation between catalyst structure and EOR catalytic performance. The oxyphilic Sn and W not only provide dangling O−H bond, accelerating the subsequent oxidation of adsorbed intermediate CO species, but also moderate the electron state of Pd, enhancing the adsorption of CH3CH2OH, thus resulting in the promotion of C−C bond cleavage and an increased C1 selectivity. As a consequence, PdSnW alloy nanoparticle catalyst exhibit a better stability and a higher mass activity than those of Pd/C, PdSn and PdW, respectively. This work not only offers novel insights to strategically design highly efficient electrocatalysts for ethanol oxidation, but also further clarifies the inherent structure‐activity relationship. [ABSTRACT FROM AUTHOR]

To investigate the influence of Zn-alloying on the microstructure and tensile mechanical properties of Mg–6Bi alloy after hot extrusion, a new ternary Mg–6Bi–3Zn alloy was prepared by extrusion at 300 °C. The microstructures, texture, dynamic precipitates and tensile mechanical behaviors of the extruded alloy were characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), electron backscattered diffraction (EBSD) and a material testing machine at room temperature. After extrusion, the Mg–6Bi–3Zn alloy possesses a bimodal microstructure with elongated large unrecrystallized (unDRXed) grains and fine dynamic recrystallized (DRXed) grains. In addition, non-basal <20 2 _ 1>//ED, <44 8 _ 3>//ED and <11 2 _ 1>//ED textures are observed within DRXed grains due to the Zn addition, leading to texture weakening in the extruded Mg–6Bi–3Zn alloy. Zn addition facilitates the dynamic precipitation behavior, leading to a 12.2% area fraction of Mg3Bi2 precipitates with an average size of 39.2 nm. Furthermore, incorporation of Zn atoms in Mg3Bi2 phases and segregation of Zn at the grain boundary are found. The extruded Mg–6Bi–3Zn alloy exhibits a tensile strength of 336 ± 7.1 MPa and a yield strength of 290 ± 5.5 MPa, as well as an elongation of 11.5%. Therefore, Zn addition is beneficial to enhance strength and keep good ductility for the extruded Mg–6Bi–3Zn alloy. [ABSTRACT FROM AUTHOR]