Ta Metal Research Articles

Electrochemical behavior of tantalum ion in LiF-NaF-K2TaF7 molten salt system

It is of great significance to clarify the electrochemical behavior of Ta5+ in LiF-NaF-K2TaF7 molten salt systems for the preparation of tantalum metal by molten salt electrodeposition. The aim of this work was to explore the reaction steps and behavior of the reduction of metal Ta from Ta5+ in fluorine molten salt by electrochemical method. The cyclic voltammetry, square wave voltammetry, chronopotentiometry were used to determine the reduction steps of Ta5+. The results showed that there were two reduction steps which the first reduction step R1 was TaF72−+2e−⇌TaF3+4F− and the second reduction step R2 was TaF3+3e−→Ta+3F−. SEM, XRD and EDS results showed that the reduction product of Ta5+ in molten salt is Ta and the tantalum atom was selectively deposited and grew on the (200) crystal plane in priority.

Optimized Design of Quinary High-Entropy Transition Metal Carbide Ceramics Based on First Principles

In this paper, we developed models for 21 quinary high-entropy transition metal carbide ceramics (HETMCCs), composed of carbon and the transition metals Ti, Zr, Mo, V, Nb, W, and Ta, employing the Special Quasirandom Structures (SQS) method. We investigated how the transition metal elements influence lattice distortion, mixing enthalpy, Gibbs free energy of mixing, and the electronic structure of the systems through first-principles calculations. The calculations show that 21 systems can form a stable single phase, among which (TiMoVNbTa)C5, (ZrMoNbWTa)C5, and (MoVNbWTa)C5 exhibit superior stability. The formation energy and migration energy of carbon vacancies in systems with strong single-phase stability were calculated to predict their radiation resistance. The formation energy of carbon vacancies is closely related to the types of surrounding transition metal elements, with values ranging between the maximum and minimum formation energies observed in binary transition metal carbides (TMCs). The range of migration energy for carbon vacancies is wider than that observed in TMCs, which can hinder their long-range migration and enhance the radiation resistance of the materials.

Regulating Ru-O Bond and Oxygen Vacancies of RuO2 by Ta Doping for Electrocatalytic Oxygen Evolution in Acid Media.

Proton exchange membrane water electrolysis (PEMWE) is considered an ideal green hydrogen production technology with promising application prospects. However, the development of efficient and stable acid electroanalytic oxygen electrocatalysts is still a challenging bottleneck. This progress is achieved by adopting a strategic approach with the introduction of the high valence metal Ta to regulate the electronic configuration of RuO2 by manipulating its local microenvironment to optimize the stability and activity of the electrocatalysts. The Ta-RuO2 catalysts are notable for their excellent electrocatalytic activity, as evidenced by an overpotential of only 202 mV at 10 mA cm-2, which significantly exceeds that of homemade RuO2 and commercial RuO2. Furthermore, the Ta-RuO2 catalyst exhibits exceptional stability with negligible potential reduction observed after 50 h of electrolysis. Theoretical calculations show that the asymmetric configuration of Ru-O-Ta breaks the thermodynamic activity limitations usually associated with adsorption evolution, weakening the energy barrier for the formation of the OOH* formation. The strategic approach presented in this study provides an important reference for the development of a stable active center for acid water splitting.

On-demand performance optimization of AlGaN/GaN high electron mobility transistors using stoichiometric variation of dielectric alloy AlxTayO

The current research investigates the potential advantages of optimally combining wide bandgap Al2O3 with high dielectric constant (high-κ) Ta2O5 for gate dielectric applications. Various compositions of 10 nm AlxTayO oxide films are grown on the Al0.3Ga0.7N/GaN heterostructure by co-sputtering Al and Ta metals, followed by thermal oxidation at 500 °C. The average root-mean-square roughness of the grown oxide films is ∼1.2–1.4 nm compared to 0.4 nm for as-deposited metal. X-ray photoelectron spectroscopy and transmission electron microscopyconfirm the formation and thickness of the grown oxide films. The bandgap (Eg) of the oxide films calculated from O1s electron energy loss spectra show a linear increase from 4.85 eV for pure Ta2O5 to 6.4 eV for pure Al2O3. The dielectric constant (εox) calculated from capacitance–voltage (CG−VG) measurements decreases linearly from 25.7 for Ta2O5 to 7.9 for Al2O3. The interface trap density (Dit) is estimated from the frequency dispersion of capacitance–voltage (CG−VG) characteristics. The DC and radio frequency (RF) characteristics of AlxTayO/Al0.3Ga0.7N/GaN high electron mobility transistor (HEMT) devices are measured and compared with the Schottky HEMT devices (without any gate oxide). Compared to Schottky HEMT devices, AlxTayO/Al0.3Ga0.7N/GaN HEMT devices show superior DC characteristics, which helps us achieve maximum RF output power. Furthermore, the OFF-state measurements show that the AlxTayO/Al0.3Ga0.7N/GaN HEMT devices can sustain higher source-to-drain voltages, from a minimum of 88 V on pure Ta2O5 metal-oxide-semiconductor (MOS)-HEMTs to a maximum of 138 V on pure Al2O3 MOS-HEMTs before the dielectric breakdown happens, compared to a 57 V breakdown voltage on Schottky HEMT devices. An oxide variation of AlxTayO, with Al composition ratio of 0.34, shows an exceptional ION/IOFF ratio of 4 × 1011, a gate leakage current of 8 × 10−12 A/mm, a near-ideal subthreshold slope of 63.8 mV/dec, and the unity current gain frequency (fT) of 25.6 GHz.

Mechanical property improvement of diffusion bonded ZrCx joints by chemical homogenization using Ta as the interlayer

In the present study, a transition metal Ta foil was used as the interlayer to diffusion bond ZrCx ceramics. A needle-like ζ-Ta4C3-x phase was initially formed at the interface and could be effectively dissolved into the base ceramic by reasonably tuning the bonding temperature and holding time, resulting in a chemically homogeneous joint when diffusion bonded at 1600 °C for 1 h under 20 MPa pressure. The composition of the homogeneous joints was composed of ZrCx(Ta), which is very similar to the base ceramic. The ζ-Ta4C3-x phase was found beneficial to the mechanical property of the joints due to its mechanically interlocking effect and the ability to absorb the propagation energy of microcracks. The chemically homogeneous joint had comparable four-point bending strength and nano-indentation hardness with that of the base ceramic, indicating that chemical homogenization of the joint has great potential to enhance the mechanical property of the ZrCx joints.

A novel strategy for recovery of heavy metals and synthesis of Co-rich alloy from the alkali-treated tungsten residue using photovoltaic silicon kerf waste

The treatment of spent cemented carbides using the conventional alkali-acid leaching process results in the generation of hazardous solid waste tungsten leaching residue. This study proposed an alternative process using the alkali-treated tungsten leaching residue (AW-residue) without the acid leaching step, preserving Co in the residue. By using photovoltaic silicon kerf waste (SKW) as a reducing agent, heavy metals (Co, Ni, W, Nb, and Ta) were efficiently extracted from AW-residue and a Co-rich alloy was obtained. The silicothermic reduction process facilitated the recovery of iron group metals (Co, Ni, and Fe) and effectively captured trace refractory metals (W, Ta, and Nb). Phase separation occurred through reduction reaction and viscosity-driven processes between the Co-rich alloy and the slag. Optimal conditions were identified as 20% SKW addition, MgO crucible, and a holding time of 120 min, achieving a total recovery yield of 95.5%, with specific yields for Co (97.7%), Ni (97.0%), W (82.5%), Nb (76.3%), and Ta (70.5%). A 20 kg pilot-scale experiment confirmed the feasibility of the process, yielding 47.0% Co-rich alloy from AW-residue compared to 48.3% in lab-scale experiment, and producing a harmless slag phase. This environmentally friendly approach promotes sustainable recycling of valuable metals in the tungsten industry.

Electrolytic Micro‐Capacitors Based on Tantalum Films for High Voltage Applications

AbstractElectrolytic capacitors are known to be fast devices with very low time constant and able to deliver high power. This class of capacitors is then an interesting technology to power miniaturized embedded electronics for Internet of Things applications. However, the current electrolytic capacitor suffers from its bulky size that does not fit with the miniaturization. To solve this issue, a proof‐of‐concept consisting of miniaturizing an electrolytic capacitor based on tantalum materials to give rise to a new class of electrolytic micro‐capacitors is proposed. To reach this ambitious objective, thin films (<100 nm) of tantalum metal (Ta), tantalum nitride (TaN), and tantalum oxide (Ta2O5) are deposited on a Si substrate by sputtering deposition method. After a careful optimization of the deposition parameters, Ta/Ta2O5 and TaN/Ta2O5 electrodes (Ta and TaN ≈45 nm and Ta2O5 ≈25 nm) and study their behaviors when biased at high voltage (>20 Volts) in aqueous electrolyte are produced. The Ta/Ta2O5 and TaN/Ta2O5 interfaces when the electrode is polarized near and beyond the breakdown voltage of the dielectric layer are carefully investigated. Polarizing the electrodes beyond the breakdown voltage are shown to result in anodization‐like mechanisms. In the case of the TaN/Ta2O5 electrode, an N‐rich porous layer grew within the Ta2O5 layer as polarization increased. A comparative study on the 2 stacked layers electrodes with different compositions (Ta/Ta2O5 and TaN/Ta2O5) but similar thicknesses (45/25 nm) is carried out: both electrodes show excellent capacitance retention of over 90% over 300 000 cycles. The frequency behavior of Ta/Ta2O5 and TaN/Ta2O5 electrodes shows that both are potential candidates in electrolytic micro‐capacitors for powering miniaturized electronics.

Ti2TaC2: A novel out-of-plane ordered MXene towards flexible and cytocompatible supercapacitors

Exploring biocompatible and flexible supercapacitor electrode material is crucial for expanding the development of health monitoring bioelectronics. MXene films, due to their low cost, high conductivity, and excellent durability under different deformation conditions, are highly competitive in bioelectronic device applications compared with traditional carbon-based materials. Herein, a novel out-of-plane ordered double transition metal MXene (Ti2TaC2) is elaborately designed and originally synthesized, where Ti atoms preferentially reside in the outer transition metal layer and Ta atoms occupy in the middle layer. Theoretical calculations prove that the introduction of Ta species into Ti3C2 MXene enlarges the work function, raises the d-band center close to Fermi level and increases the density of states of d-orbital. Consequently, the Ti2TaC2 film delivers high specific capacitance of 313 F g−1 at 2 mV s−1 and excellent cycling stability without capacitance loss after 10,000 cycles at 10 A/g. Furthermore, the safety and cytotoxicity of Ti2TaC2 material are innovatively evaluated in vitro multiple cell lines (e.g., 293T, bEnd.3, PC-12, BV2 and HUVEC cells) and implanted into the subcutaneous tissue of mice, proving its good biosafety and cytocompatibility. The results suggest that flexible Ti2TaC2 MXene film may be a promising cytocompatible electrode material for long-term health monitoring bioelectronics.

Structure and mechanical properties of TiAlTaN thin films deposited by dcMS, HiPIMS, and hybrid dcMS/HiPIMS

The quaternary Ti1-x-yAlxTayN system exhibits superior thin film properties compared to Ti1-xAlxN. Apart from the Ta content, the sputtering method has a crucial effect on the structural and mechanical properties. High power impulse magnetron sputtering (HiPIMS) produces denser thin films with improved hardness compared to direct current magnetron sputtering (dcMS), but at lower deposition rates. However, a hybrid dcMS/HiPIMS process combines the advantages of dcMS and HiPIMS and is, therefore, a suitable method to synthetize Ti1-x-yAlxTayN thin films. To analyze the effect of the sputtering technique on the structural and mechanical properties, Ti1-x-yAlxTayN is sputtered from TiAlTa compound targets with Ta fractions up to 0.2 by dcMS, HiPIMS, and dcMS/HiPIMS.The Ta metal fraction within Ti1-x-yAlxTayN steadily increased up to y ≈ 0.25, while the Al content notably decreased at higher Ta levels. This reduction was most pronounced in HiPIMS, resulting in an order of decreasing Al content as dcMS, dcMS/HiPIMS, and HiPIMS. All thin films exhibit a Ti1-x-yAlxTayN substitutional solid solution with a linearly increasing lattice parameter corresponding to higher Ta contents. At similar Ta contents, HiPIMS-Ti1-x-yAlxTayN and dcMS/HiPIMS-Ti1-x-yAlxTayN show larger out-of-plane lattice parameters compared to dcMS/HiPIMS-Ti1-x-yAlxTayN, indicating elevated compressive stresses within the thin films. The Ti1-x-yAlxTayN thin films show a column-like structure, with HiPIMS promoting the formation of a denser morphology with less columns. The HiPIMS-Ti1-x-yAlxTayN with H = 41 GPa and dcMS/HiPIMS-Ti1-x-yAlxTayN with H = 40 GPa achieve their peak hardness at a lower Ta metal fraction of y ≈ 0.12–0.13, in contrast to dcMS-Ti1-x-yAlxTayN, which reaches H = 38 GPa at y ≈ 0.25. The shift to lower Ta contents for the maximum hardness in HiPIMS-Ti1-x-yAlxTayN and dcMS/HiPIMS-Ti1-x-yAlxTayN is due to higher compressive stresses and smaller crystallite sizes in these films at low Ta metal fractions. The H/E and H3/E2 ratios of the HiPIMS-Ti1-x-yAlxTayN and dcMS/HiPIMS-Ti1-x-yAlxTayN exhibited a similar trend of increasing values, reaching a maximum, and then decreasing with higher Ta content. Consequently, the hybrid dcMS/HiPIMS process produces Ti1-x-yAlxTayN thin films with mechanical properties comparable to pure HiPIMS, making it a suitable sputtering method for the synthesis of Ti1-x-yAlxTayN.

Correlation between nutrients, rare earth elements and heavy metals in O. Sativa rice plant organs by instrumentation neutron activation analysis and proton induced x-ray emission techniques

The accumulation of halogens and metals from roots to stems, leaves and grains of Oryza sativa rice plant collected in Northern Senegal (St Louis region) at the same stages of growth but at different salinity soil levels was investigated by measuring their elemental concentration by invasive instrumental techniques of neutron activation analysis and proton induced x-ray emission. The normalized elemental concentration of Na, Cl, K, (Cs, Rb, Sr, Sb, Ba Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Cu, Zn, As, Se, Br, Rb, Sb was correlated with one of rare earth elements, La, Ce, Sm, Yb, Nd, Eu, Tb, Tm, and Lu) and the one of the heavy metals Hf, Ta and Th and to assess their subsequent distribution within the Oryza sativa rice plant in a particular salinity environment. The exploration of the experimental data was performed by applying machine learning techniques with Python to find their elemental correlations. This study shows that the accumulation of iron is highly correlated with the amount of rare earth elements and heavy metals investigated. We observe an inverse correlation between Fe and Cl concentrations in the roots and stems of the Oryza sativa rice plant, in which higher levels of Fe in the roots relative to stems correspond to lower levels of Cl. We also remark that there is no accumulation of rare earth elements in the root tissues of the different Oryza sativa rice plants studied. Whereas, in the stem, leaf, and grain organs there is a strong correlation between metal contents and rare earth elements.

Dynamic Change of the Work Function of Plasma Electrode Materials due to Hydrogen Plasma exposure

It has been known that the work function of plasma electrode (PE) surfaces such as Cs-covered Mo and C12A7-electride can be decreased when the surfaces are immersed in hydrogen (or deuterium) plasma. We discovered that the work function of the C12A7-electride changed right after the termination of plasma exposure with the time constant of a few minutes. This phenomenon was not observed on the surface of clean metals (Mo or Ta). By extrapolating the dependence of work function against time to determine the value at the plasma termination, the work function during plasma exposure was estimated to be 2.4 – 2.5 eV, which can be compared with the value of the electride exhibiting metallic conductivity.

Resonant transition metal Ti or Ta doping in high mobility transparent conducting CdO: The effects of doping concentration

Resonant transition metal Ti or Ta doping in high mobility transparent conducting CdO: The effects of doping concentration

Role of Surface Chemistry of Ta Metal Foil on the Growth of GaN Nanorods by Laser Molecular Beam Epitaxy and Their Field Emission Characteristics.

This study investigates the influence of surface nitridation of Ta metal foil substrates on the growth of GaN nanorods using the laser molecular beam epitaxy (LMBE) technique and the field emission characteristics of the grown GaN nanorod ensemble. Surface morphology examinations underscore the pivotal role of Ta foil nitridation in shaping the dimensions and densities of GaN nanorods. Bare Ta foil fosters the formation of high-density, vertically self-aligned GaN nanorods at a growth temperature of 700 °C. Furthermore, the density of these nanorods is directly related to the duration of Ta foil nitridation, with increased duration leading to a reduced nanorod density. X-ray Photoelectron Spectroscopy (XPS) studies reveal that the transition of the Ta foil surface from tantalum oxide to tantalum nitride during nitridation emerges as a crucial factor influencing GaN nanorod growth. Photoluminescence (PL) spectroscopy at ambient temperature reveals a strong near-band-edge (NBE) emission peak with negligible defect-related peaks, displaying the high optical quality of the GaN nanorods. The highly dense vertically aligned GaN nanorod ensemble growth without Ta prenitridation exhibits the most favorable field emission performance, featuring a turn-on field of 2.1 V/μm, a field enhancement factor of 2480, and a stable long-term operation at the emission current density of 2.26 mA/cm2. This study advances the understanding of the role of the surface chemistry of metal foil in determining GaN nanorod growth and opens up exciting possibilities for tailoring advanced optoelectronic devices for specific application requirements.

Aging temperature effect on the phase composition, microstructure, and selected mechanical properties of non-equiatomic TiZrNbTaMo/Mn HEAs targeted for biomedical implants

High entropy alloys (HEAs) have been developed for many applications and recognized for their superior strength, ductility, and corrosion resistance, attracting the attention for biomedical applications. This study aims to evaluate the effect of aging treatment at distinct temperatures on the phase composition, microstructure, and selected mechanical properties of non-equiatomic TiZrNbTaMo and TiZrMoNbTaMn HEAs for potential use as biomedical implants. The TiZrNbTaMn sample exhibited a single BCC phase, while the TiZrNbTaMo a major BCC and minor HCP phases. The microstructure of the TiZrNbTaMo sample was composed of BCC grains with some acicular precipitations of the HCP phase in the grain boundaries, having the aging temperature acted in the grain growth and secondary phase precipitation. Contrarily, the TiZrNbTaMn sample exhibited larger BCC grains permeated with a minor amount of acicular structures, which were entirely decomposed with the aging treatments. The semi-quantitative chemical analysis indicated that the phase composition was a result of elemental chemical segregation, having the refractory metals (Mo, Ta, and Nb) preferentially located in the inner region of the grains, while the other ones (Ti, Zr, and Mn) in the grain boundary. The aging treatment acted in the phase precipitation/dissolution oppositely on the samples through the atomic diffusion mechanism induced by the temperature. The elastic modulus and Vickers microhardness were sensitive to the chemical and phase composition of the samples, having the TiZrNbTaMo aged at 773 K achieved better performance than the commercial Ti-6Al-4 V alloy for use as biomedical implants.

Computational Design of Single-atom Modified Ti-MOFs for Photocatalytic CO2 Reduction to C1 Chemicals.

In this work, density functional theory (DFT) calculations were conducted to investigate a series of transition metals (Cr, Mn, Fe, Co, Ni, Cu, Zn, Zr, Nb, Ru, Rh, Pd, Ag, Hf, Ta, Os, Ir, and Pt) as single-atom components introduced into Ti-BPDC (BPDC=2,2'-bipyridine-5,5'-dicarboxylic acid) as catalysts (M/Ti-BPDC) for the photocatalytic reduction of CO2. The results show that Fe/Ti-BPDC is the most active candidate for CO2 reduction to HCOOH due to its small limiting potential (-0.40 V). Ag, Cr, Mn, Ru, Zr, Nb, Rh, and Cu modified Ti-BPDC are also active to HCOOH since their limiting potentials are moderate although the reaction mechanisms are different across these materials. Most of the studied catalysts show poor activity and selectivity to CO product because the stability of *COOH/*OCOH intermediates is significantly weaker than *OCHO/*HCOO species. The moderate binding strength of *CO on Pd/Ti-BPDC is responsible for its superior catalytic activity toward CH3OH generation. Electronic structural analysis was performed to uncover the origin of the activity trend for CO2 reduction to different products on M/Ti-BPDC. The calculation results indicate that the activity and selectivity of CO2 photoreduction can be effectively tuned by designing single-atom metal-based MOF catalysts.

Recovery of Noble Metals (Au, Pt, Ir, and Ta) from Spent Single-Use Medical–Technological Products

Due to their unique properties, i.e., fluoroscopy response and inertness, noble metals and alloys are present in several widespread medical–technological products, such as catheters, guide-wires, and stents. Despite their value, these products serve as single-use consumables, following a fate of solid waste disposal and loss of their valuable metals. This work studies the development of a treatment methodology to recover noble metals such as Pt, Ir, Au, and Ta from certain commercial products commonly used for medical practices. In particular, a sequence of preliminary pyrolysis, aiming at polymer elimination, as well as an acid digestion step for selective metals dissolution, is suggested. Pyrolysis was capable of enriching samples with the targeted metals, though a small change in their oxidation states was observed. Still, acid digestion was fully able to successfully separate Au using a 50% v/v aqua regia solution for 30 min at room temperature and the Pt/Ir using concentrated aqua regia for 72 h under heating. Dissolution of Ta required a different leaching solution, i.e., a 50% v/v HF/H2SO4 mixture for 10 h under heating. According to the developed method, selective extraction of such noble metals in a concentrated slurry provides a high potential for the complete recovery and valorization of otherwise disposed medical wastes.

Hydrometallurgical assessment of oxides of Nb, Ta, Th and U from Ethiopian tantalite ore

Tantalite ore is the main source of the metals niobium (Nb) and tantalum (Ta). Today, the needs for these economic and irreplaceable Nb, and Ta metals are becoming imperative for the technological world, to meet the demand, a lot of research is needed to ore reserves, extraction methodology and simplified refining processes should be in plethora. This study focuses on the Ethiopian tantalite ore located south of the Neoproterozoic Adola belt of the rare element Kenticha pegmatite deposit (global source of tantalite). Successive beneficiation of pegmatite ore results in a highest dissolution of 60.83 wt% of Ta2O5 with 4.58 wt% of Nb2O5 including the removal of U, Th, Ti, Fe and Si, resulting in a percentage low weight, which allows transporting ore concentrates. The concentrated ore is leached with a mixture of binary acids HF and H2SO4 with 6:1 ratio at temperatures from 100 to 400 °C. The filtered solution was extracted with MIBK then, precipitated with ammonium solution. The hydrometallurgy of Nb and Ta oxides is affected by leaching temperature and the presence of radioactive oxides of U and Th. Elemental analysis and surface topography were studied using SEM/EDS, revealing the highest percentage composition of Nb and Ta oxides at 200 °C of leaching temperature. Comparatively, the compositions of U and Th showed higher amounts at the leaching temperatures of 150 and 200 °C, and when the temperature reached about 350 and 400 °C, the percentage composition of U and Th became very low, the economic metals Nb and Ta were completely leached. The stability of the precipitated samples was analyzed using TGA-DTA and found to be thermally stable, and not contain significant moisture at each temperature studied. Studies for recovery of Ta, Nb, U and Th from Kenticha tantalite are required.

Heterobimetallic Ta–Nb MOF offering moderate Lewis/Brønsted acidity expedites glucose isomerization to fructose under microwave conditions

The heterobimetallic MOF with anchored sulfonic acid groups (functioning as a bridge between Ta and Nb metal nodes) enables rapid and augmented glucose isomerization to fructose for bioenergy development.

Design of efficient thermophotovoltaic system based on meta-material narrow-band emitter for space power supply

Photovoltaic technology has been widely used in spacecraft power supply, but its efficiency is difficult to be greatly improved by Shockley-Queisser limitation. The thermophotovoltaic technology can convert solar radiation energy or high temperature combustion energy into radiation energy with reshaped spectrum for direct photovoltaic power generation. In this study, a meta-material structure composed of metal tantalum, Ta, and dielectric SiO2 is innovatively proposed for shaping narrowband radiation. The results show that the optimized spectral emittance peak of narrowband emitters reaches 0.9998. Narrowband emitter has advantages at high temperatures above 1000 K. The thermophotovoltaic efficiency of InGaAsSb cell and tandem Si/InGaAsSb cells can reach more than 41.67% and 46.26%, respectively. It is significantly higher than published thermophotovoltaic system with broadband emitter. This study demonstrates the notable advantages and potential of narrowband emitter for spectrum reshaping, which provides an important reference for future spacecraft power supply as well as space solar power generation.

First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides

By combining first-principles density-functional calculations and thermodynamics, we investigated the thermodynamic stability and mechanical properties of 15 quaternary high-entropy metal disilicides composed of silicon and four of the six refractory transition metals Ti, Zr, Hf, V, Nb, and Ta. We constructed a three-dimensional diagram specified by two thermodynamic parameters (the mixing enthalpy and the ratio of the entropy term in the Gibbs free energy to enthalpy) and a structural parameter (the lattice size difference). The obtained diagram allows us to predict that, except for TiZrHfVSi8, the formation of all other fourteen single-phase metal disilicides is thermodynamically favorable. Our calculations show that, for the formation of each of the 14 metal disilicides, the driving force suppresses the resistance at temperatures well below the melting point, suggesting that it is feasible to synthesize these high-entropy materials. One of these (TiHfNbTaSi8) has already been experimentally realized. Furthermore, the values of the mechanical parameters and melting points of the predicted fourteen quaternary high-entropy metal disilicides are all greater than the corresponding average values of the four single-metal disilicides.