Yttria-stabilized Zirconia Research Articles

CaO–MgO–Al2O3–SiO2 corrosion resistance of multi-rare-earth-oxide-doped zirconia thermal barrier coating

As a thermal barrier coating (TBC) material, 8 wt% yttria-stabilized zirconia (8YSZ) exhibits poor resistance against calcium–magnesium–aluminosilicate (CMAS) corrosion. This is caused by the penetration of molten CMAS glass and the depletion of Y3+, which limits the lifetime of 8YSZ. In this study, a multi-rare-earth-oxide-doped zirconia (15 wt% (Lu0.2Yb0.2Dy0.2Gd0.2Y0.2)–ZrO2, denoted as 15LYDGY–SZ) ceramic was prepared to examine its interaction with CMAS. The sluggish diffusion effect and the competition between various dopant elements toward reaction with CMAS effectively slow down the atomic diffusion and limit the transformation of tetragonal phase into monoclinic phase in 15LYDGY–SZ ceramic. Compared with the currently used 8YSZ ceramic, the corrosion resistance of 15LYDGY–SZ to CMAS and its retention rate of fracture toughness after CMAS corrosion are improved. The results show that the multi-rare-earth-oxide-doped zirconia ceramic prepared in this study is a promising candidate material for the development of future TBCs.

Structural optimization for the thermal conductivity and thermal cycling behavior in thermal barrier coatings and analysis of thermomechanical properties by computational investigation

The microstructure affects the service life and performance in thermal barrier coatings (TBCs). A series of yttria-stabilized zirconia (YSZ) coatings with embedded micro-agglomerated particles (EMAP) are prepared using plasma co-spraying technology. The thermal conductivity and thermal cycling behavior between EMAP coatings with various transfer speeds and traditional YSZ coating are explored. Experimental and finite element simulations are conducted to explore the effect of pore structure characteristics on the thermomechanical properties of coatings. Results show that the thermal conductivity of EMAP coatings is lower than that of traditional YSZ coating, with EMAP coating deposited at 200 mm/s transfer speed having the lowest thermal conductivity. The thermal cycling life of EMAP coatings at transfer speeds of 600 mm/s and 800 mm/s is improved by 20.00 % and 58.33 % compared to traditional YSZ coating. This paper suggests the mechanism of excellent thermal insulation and service life of porous coatings.

Experimental investigation of some photon interaction parameters of popular restorative dental materials with a non-destructive technique

Dental restorative materials are widely used to restore esthetics and function in prosthetic treatments. In this paper, reflection coefficients and effective atomic numbers of some restorative materials (Polyetheretherketone (PEEK), feldspathic porcelain (veneering porcelain on cobalt–chromium alloy as metal framework), lithium disilicate glass-ceramic, zircon core (veneering porcelain on yttria-stabilized tetragonal zirconia polycrystal), monolithic zirconia, and zirconia-reinforced lithium silicate glass ceramic) were measured by using 59.54 keV energy gamma rays emitted from an Am-241 radioactive source. The scattering peaks of the restorative materials were detected using an HPGe detector. The gamma radiation absorption parameters of these materials (MAC, LAC, MFP, and HVL) were also investigated using a ULEGe detector for 59.54 keV photons. It is observed that the largest MAC value is Monolithic zirconia. The material with the highest reflection parameter was found to be PEEK. Of the dental restorative materials investigated, PEEK has the lowest effective atomic number value of 21.650 and Monolithic zirconia has the highest effective atomic number value of 37.841. Effective atomic numbers can be used in non-destructive analysis and medical imaging, as is well known. In addition, the calibration curve obtained can be used in the qualitative analysis of different restorative and implant materials.

Performance of Atmospheric Plasma-Sprayed Thermal Barrier Coatings on Additively Manufactured Super Alloy Substrates

This work represents a preliminary study of atmospheric plasma-sprayed (APS) Yttria-Stabilized Zirconia (YSZ)-based thermal barrier coatings (TBCs) deposited on forged and additive manufactured (AM) HAYNES®282® (H282) superalloy substrates. The effect of different feedstock morphologies and spray gun designs with radial and axial injection on APS-deposited YSZ layer characteristics such as microstructure, porosity content, roughness, etc., has been investigated. The performance of TBCs in terms of thermal cycling fatigue (TCF) lifetime and erosion behaviour were also comprehensively investigated. In view of the high surface roughness of as-built AM surfaces compared to forged substrates, two different types of NiCoCrAlY bond coats were examined: one involved high-velocity air fuel (HVAF) spraying of a finer powder, and the other involved APS deposition of a coarser feedstock. Despite the process and feedstock differences, the above two routes yielded comparable bond coat surface roughness on both types of substrates. Variation in porosity level in the APS topcoat was observed when deposited using different YSZ feedstock powders employing axial or radial injection. However, the resultant TBCs on AM-derived substrates were observed to possess similar microstructures and functional properties as TBCs deposited on reference (forged) substrates for any given YSZ deposition process and feedstock.

Ni migration on porous yttria-stabilized zirconia and yttria-micropatterned fuel electrodes in solid oxide fuel cells

This study investigates the mechanism of Ni migration and methods for preventing Ni migration by utilizing ceramic obstacles that can block or slow Ni movement during solid oxide fuel cell (SOFC) operation. A patterned thin-Ni model anode on mirror-polished yttria-stabilized zirconia (YSZ) substrate exhibited dynamic movement during operation, as reported previously. In this study, we attempt to elucidate the mechanism of Ni migration that occurs only on the surface of solid-state Ni by blocking or slowing this movement using porous patterns of different materials. Porous micropatterns of 100 % YSZ and 80 wt% yttria (Y2O3) + YSZ composites were fabricated on a YSZ electrolyte, and velocity changes and blocking of Ni were observed. The porous YSZ structure changed the velocity of the Ni. In contrast, no Ni migration occurred in the Y2O3/YSZ composite porous structure, despite migration occurring in the neighboring smooth YSZ area in the same cell. The Ni-migrated areas were separated by the Y2O3/YSZ porous area, indicating that Ni migration was not caused by microscale differences in temperature or supplied gas diffusion, and Ni moved only on the cell surface, not via Ni-containing gases because temperatures and gases cannot form micropatterns.

Flexural Strength of Different Monolithic Computer-Assisted Design and Computer-Assisted Manufacturing Ceramic Materials Upon Accelerated Aging.

The durability of ceramic is crucial, which is probably influenced by aging. This study evaluated the effect of aging on flexural strength of different ceramics. One-hundred twenty ceramic discs (Ø 12 mm, 1.5 mm thickness) were prepared from zirconia-reinforced lithium silicate (ZLS, C), lithium disilicate (LS2, E), precolored yttria-stabilized tetragonal zirconia polycrystalline (Y-TZP, Ip), and customized color Y-TZP (Ic). Samples were randomly divided into two groups for accelerated aging (A) between 5 and 55°C water baths, 30-second immersing time each, for 10,000 cycles, and nonaged group (N), serving as control. Biaxial flexural strength (σ) was evaluated utilizing the piston-on-three-balls at 0.5 mm/min speed. Analysis of variance and Tukey comparisons were determined for significant differences (α = 0.05). Weibull analysis was applied for survival probability, Weibull modulus (m), and characteristic strength (σo). Microstructures were evaluated with scanning electron microscopy and X-ray diffraction (XRD). The highest σ and σo were seen for IcN, followed by IcA, IpN, IpA, EN, CA, CN, and EA, respectively. CN showed the highest m, while EA showed the lowest m. Significant differences of σ for each ceramic were indicated (p < 0.05). Aging caused a significant difference in σ (p < 0.05). XRD showed t→m phase transformation of Ip and Ic after aging. Aging affected strength of ceramics. Comparable strength between LS2 and ZLS was evidenced, but both were less strength than Y-TZP either aging or non-aging. Comparable strength between precolored Y-TZP and customized color Y-TZP was indicated. Better resisting aging deterioration of Y-TZP than LS2 and ZLS is suggested for fabrication restorative reconstruction.

Ionic control of magnetism in all-solid-state CoOx/yttria-stabilized zirconia heterostructures

Magneto-ionic gating, a procedure that enables the modulation of materials' magnetic properties by voltage-driven ion motion, offers alternative perspectives for emerging low-power magnetic storage and spintronic applications. Most previous studies in all-solid-state magneto-ionic systems have focused on the control of interfacial magnetism of ultrathin (i.e., 1–3 nm) magnetic films, taking advantage of an adjacent ionic conducting oxide, usually GdOx or HfOx, that transports functional ionic species (e.g., H+ or O2−). Here, we report on room-temperature OFF–ON ferromagnetism by solid-state magneto-ionics in relatively thick (25 nm) patterned CoOx films grown on an yttria-stabilized zirconia (YSZ) layer, which acts as a dielectric to hold electric field and as an O2− ion reservoir. Upon negatively biasing, O2− ions from the CoOx tend to migrate toward the YSZ gate electrode, leading to the gradual generation of magnetization (i.e., OFF-to-ON switching of a ferromagnetic state). X-ray absorption and magnetic circular dichroism studies reveal subtle changes in the electronic/chemical characteristics, responsible for the induced magnetoelectric effects in such all-oxide heterostructures. Recovery of the initial (virtually non-magnetic) state is achieved by application of a positive voltage. The study may guide future development of all-solid-state low-power CMOS-compatible magneto-ionic devices.

The effects of phase interfaces in SmFeN/YSZ composite thermal barrier materials on electromagnetic wave-absorbing properties

Yttria-stabilized zirconia (YSZ) oxide ceramic powder is a thermal-barrier material used to fabricate thermal barrier coatings (TBC). In this study, to improve the electromagnetic wave (EMW) absorbing properties of TBCs, microwave-absorbing samarium iron nitrogen (SmFeN) particles were used to prepare SmFeN/yttria-stabilized zirconia (YSZ) composites. To study the effect of the SmFeN/YSZ interfaces on the EMW-absorbing properties of the SmFeN/YSZ composite, SmFeN/YSZ interfaces were built in different ways in composite materials having the same mass ratio of 1:1, for example, SmFeN and YSZ particles homogeneously mixed together, SmFeN/YSZ interfaces perpendicular and parallel to the EMW incident direction, and different interfaces between YSZ and SmFeN. Thus, the microwave absorbing performance of the samples, including the electromagnetic parameters, attenuation coefficient, eddy-loss current (C0), impedance matching, and minimum reflection loss (RLmin) values were examined and analyzed. The results demonstrate that interfaces perpendicular to the direction of the EMWs can increase the contact area and enhance the interfacial absorption effect. Further, when the wave-absorbing agent was placed in the middle of the composite, its wave-absorbing effect was the best among all the samples, yielding RLmin = −27.824 dB and effective absorption bandwidth (EAB) = 8.5453 GHz (effective absorption frequency range 7.9256–16.4709 GHz for a 7.2-mm-thick layer). Crucially, the frequency and bandwidth at which the best absorption occurred could be tuned by adjusting the thickness of the coating. This is because the interfaces in the samples resulted in polarization enhancement and anomalous dispersion, leading to large dielectric losses. Overall, the use of a coaxial measurement technique is highly efficient for EMW absorbing body design and process simulations.

Development of thermal barrier coating on single crystal superalloy CMSX-4 by two-source evaporation EB-PVD and hot corrosion performance of the coating in a simulated aero-engine environment

Superalloys are crucial in high-temperature applications, particularly in the gas turbine industries. With the development of high-temperature superalloy materials, efforts are still being made to improve the turbine entry temperature (TET), which will ultimately raise the efficiency of gas turbines. In this research, a second-generation single-crystal superalloy CMSX-4 based on nickel was prepared. The surface was coated by thermal barrier coating (TBC) with a bond coat of NiCoCrAlY with vacuum plasma spray (VPS) and a top coat with Yttria Stabilized Zirconia (YSZ) by Electron Beam Physical Vapor Deposition (EB-PVD) with a minimal current of 2.3 A with two sources compared to the conventional high-current that has been currently employed. These CMSX-4 specimens, both the as-cast and TBC coated, were used to test the effects of cyclic oxidation and hot corrosion at 1000 °C, simulating an aircraft engine. Also, a hot corrosion test using salt compositions (Wt%) of 60Na2SO4 - 40NaCl was performed simulating an aviation engine environmental condition. A FE-SEM/EDS analysis was used to examine the surface and cross-section microstructures of oxidized, hot-corroded as-cast, and hot-corroded TBC-coated CMSX-4 and its corrosion products. Using the XRD technique, the phases that were found in the oxidized and hot-corroded samples were identified. The outcome demonstrated that the EB-PVD TBC-coating on CMSX-4 with beam switching technique and a lower electron beam current has adequate protection without any damage to the coatings at 1000 °C.

An impedancemetric NH3 sensor based on Ag nanoparticle decorated NiFe2O4 sensing electrode prepared by electrochemical exsolution method

An impedancemetric NH3 sensor was prepared using Yttria-stabilized zirconia (YSZ) as the solid electrolyte and Ag nanoparticle decorated NiFe2O4 (NiFe2O4/Ag) prepared by electrochemical exsolution as the sensing electrode (SE). The feasibility of electrochemical exsolution was confirmed by XRD and TEM characterization. After a voltage of −2 V was applied across the sensor based on NiFe2Ag0.05O4.025 for 1000 s, a large number of Ag nanoparticles as the second phase appear on the surface of the NiFe2O4 particles and attached to the matrix. The effects of exsolution time, temperature, and voltage on the sensing performance of the sensor were investigated. After electrochemical exsolution, the response value and sensitivity of the sensor are significantly improved compared to the sensor before exsolution and the limit of detection (LOD) of the sensor is reduced from 50 ppm to 10 ppm at 500 °C. In addition, the reproducibility of the electrochemical exsolution is good, and the sensor exhibits good stability. More importantly, the immunity of the sensor to NOx is significantly improved using the electrochemical exsolution SE.

One-step preparation of large-size 1.5-μm-thick robust YSZ electrolyte for high CH4 conversion SOFCs at 600 °C

Ultrathin electrolytes can lower the operating temperature of yttria-stabilized zirconia (YSZ)-based solid oxide fuel cells (SOFCs) to below 600 °C, accelerating their commercialization. However, current technologies for fabricating robust electrolytes with large areas and a thickness of a few microns for SOFCs suffer from substantial practical limitations, including high manufacturing costs, intricate technical demands, and multistep fabrication processes. This study introduces a low-cost, high-yield, and facile one-step phase inversion technology to fabricate large-area and shape-variable ultrathin YSZ electrolyte-based SOFCs (disc diameter >12 cm and area of 10 cm × 10 cm). An integrated form of SOFCs with dendritic YSZ microchannels supporting a 1.5-μm-thick dense YSZ thin film was fabricated. The ultrathin electrolyte layer lowered ohmic and polarization losses, enhancing SOFC electrochemical performance. The integrated anode/electrolyte structure overcame the interfacial thermal mismatch, resulting in more than 210 h of long-term stability even with cells operating in rapidly changing environments. The single cell also exhibited a high CH4 conversion efficiency (55%), which was attributed to the fast gas diffusion and excellent catalytic activity within the integrated anode. In addition, our 4 cm × 4 cm flat SOFCs exhibited a high power output (5.1 W) at 600 °C, paving the way for the mass production of ultrathin and robust YSZ electrolytes.

Highly crystalline yttria‐stabilized zirconia and titania thin films on plastic substrates via sol‐gel transfer process

AbstractWe prepared yttria‐stabilized zirconia (YSZ) and titania crystalline thin films on polycarbonate (PC) substrates by the sol‐gel transfer technique that we have developed recently. Precursor gel films were deposited by spin‐coating on a polyimide/polyvinylpyrrolidone mixture layer on Si(100) substrates, and then were calcined at 600°C. The spin‐coating and the calcination were cycled, followed by final firing at 600–1000°C, to obtain 140–190 nm thick, YSZ and titania crystalline thin films. The film densification progressed as the final firing temperature increased, where the porosity calculated from the refractive index decreased down to a few percent. The film thus obtained was heated at 190°C on a hot plate, and a PC substrate was pressed on the film to transfer it to the PC substrate. The transferability quantified by image analysis of the film area was found to be significantly different between the YSZ and titania films. In the case of YSZ films, the area of silicon that was fractured and adhered to the transferred film increased significantly with increasing firing temperature, leading to a decrease down to 0% in the fraction of the successful transfer area without such a damage. On the other hand, the fraction of the successful transfer area remained around 90% irrespective of the firing temperature for the titania films. The surface of the titania films that were fired at 800–1000°C and transferred to PC substrates had voids of several tens nm scale, which may have been formed during anatase‐to‐rutile phase transformation. We thought that the reduced titania/Si(100) contact area due to such void formation facilitated the delamination of the titania films from Si(100) substrates. High temperature firing, which promotes crystallization and densification of films, thus affects differently the film transferability to plastic substrates, depending on the type of films. The work also suggested possible use of titania films as release‐assisting layers.

Prediction of Dynamic Ni Morphology Changes in Patterned Ni-YSZ Anode with Physics-Informed Neural Networks

Abstract Nickel (Ni) film on patterned Ni- yttria-stabilized zirconia (YSZ) anode shows dynamic spreading and splitting during solid oxide fuel cell (SOFC) operation, where wettability of Ni on YSZ is greatly enhanced (Z. Jiao, N. Shikazono, J. Power Sources 396 119–123, 2018). In the present study, a physics-informed neural network (PINN) constrained by Cahn-Hilliard equation of phase field model is proposed to estimate the unknown parameters for predicting dynamic Ni movements of the patterned Ni-YSZ anode. The unknown parameters such as interface thickness and mobility are inversely inferred by PINN using top-view images obtained from the operando experiments. Obtained excess surface diffusivity values were three to four orders of magnitude larger than the values reported for surface diffusion in the literature. It is therefore considered that Ni spreading and splitting of patterned anode cannot be simply explained by surface diffusion, and other mechanisms should be introduced.

Fabrication and properties of pink 3 mol% yttria‐stabilized zirconia ceramics with high toughness

AbstractTo broaden the applications of yttria‐stabilized zirconia (YSZ) in mobile phone back panels and high‐end decorative materials, the 3 mol% YSZ (3YSZ) ceramics doped with erbium oxide (Er2O3) as colorant were successfully sintered at 1250 and 1350°C in air. The influences of Er2O3‐doping concentration and sintering temperature on the phase, microstructure, color, and mechanical properties of the pink Er2O3‐3YSZ ceramics were investigated. As the Er2O3 concentration increased, the redness value a* gradually increased, while the yellowness value b* and the lightness value L* gradually decreased. The highest value a* and b* of Er2O3‐3YSZ ceramics reached absolute values of 15.2 and 4.5, respectively. The effect of Er2O3 concentration is also depicted in detail, which also affects the mechanical properties including hardness and fracture toughness of the ceramics. The maximum hardness and fracture toughness of Er2O3‐3YSZ ceramics reached 13.9 ± 0.3 GPa and 6.21 ± 0.20 MPa·m1/2, respectively. The hardness of the ceramics exceeds 12.5 GPa, which is the required market index for further practical application. This work provides a method for preparing 3YSZ ceramics with excellent mechanical properties and bright pink color, which has the potential to be used in the fields of advanced and superior electronics in particular.

High-temperature oxidation behaviours of rare earth-based pyrochlore structured A2B2O7/yttria-stabilized zirconia thermal barrier coatings

Addressing the challenge of cost-effectively synthesizing stable thermal barrier coating materials has been a significant hurdle. This study describes the bulk synthesis of stannate-based pyrochlore compounds, specifically erbium tin oxide (Er2Sn2O7) and yttrium tin oxide (Y2Sn2O7). These synthesized pyrochlore oxides and commercially available yttria-stabilized zirconia (YSZ) were coated onto nickel super alloy. The coated specimens were subjected to thermal oxidation kinetics studies at 900 ± 5°C for 200 h, and alterations in physico-chemical characteristics, modifications in surface morphology, and variations in the composition of thermal barrier coating (TBCs) before and after exposure to oxidation conditions were evaluated. Oxidation kinetics results demonstrate that Er2Sn2O7 pyrochlore oxide has better performance than other Y2Sn2O7 and commercial YSZ TBC materials in high-temperature thermal barrier systems.

Conventional sintering of nano-crystalline Yttria-Stabilized Zirconia enables high-strength, highly translucent and opalescent dental ceramics

Development of restorative materials capable of mimicking optical and mechanical performance of natural teeth is a quest in aesthetic density. Yttria-Stabilized Zirconia (YSZ) ceramics represent one of the most popular choices for dental restorations, owing to their biocompatibility, white colour, and the possibility to use CAD-CAM technologies. In particular, YSZ doped with 3 mol. % yttria (3YSZ) is popular because it presents high strength. Nonetheless, the limited light transmission of commercially available high strength 3YSZ does not meet the requirements of highly aesthetic cases. On the other side, YSZ presenting a larger portion of yttria are more translucent but exhibit modest strength. Here, we report on fabrication of dense zirconia nanostructures in bulk form via conventional pressure-less sintering at temperatures down to 1100–1200 °C, achieving highly translucent and strong 3YSZ with significant opalescent behaviour. Both Hall−Petch and inverse Hall-Petch relationship were observed in 3YSZ samples with average grain size in the range of 250 nm and 55 nm, demonstrating the importance of grain size control to enhance both optical and mechanical properties of zirconia ceramics, simultaneously. Maximum biaxial strength of 1980 ± 260 MPa, in-line light transmission of 38% in the visible spectrum and opalescence approaching that of enamel were obtained at optimum grain size of 80 ± 5 nm. The notable optical properties are linked to the miniaturization of the residual pores and refinement of grain size towards the nanoscale while the superior mechanical strength is justified by the activation of different energy dissipation processes at nano and macroscale.

Research on the novel spinel structure of Cu0.5Ni0.5MnCoO4 and its application in solid oxide fuel cells

In this study, the Cu0.5Ni0.5MnCoO4 (CNMC) material was developed for use in the cathode of solid oxide fuel cells (SOFC). X-ray diffraction (XRD) confirmed the spinel structure and demonstrated compatibility with Yttria-stabilized zirconia (YSZ) electrolyte at elevated temperatures. The conductivity of CNMC was found to be between 28 and 55 S cm−1 at temperatures ranging from 700 to 900 °C. Oxygen-temperature programmed desorption (O2-TPD) revealed that CNMC powder possesses effective oxygen catalytic characteristics. To enhance performance, CNMC was combined with Gd0.1Ce0.9O2-δ (GDC, H2-bank Co. Ltd.) in a mass ratio of 3:7 (CG37). The thermal expansion coefficient (TEC) of this composite was measured at 12.8 × 10−6 K−1, closely matching that of YSZ and avoiding the issue of strontium segregation, eliminating the need for a barrier layer between the electrolyte and the cathode. The peak power densities of CG37 reached 1175 mW cm−2 and 905 mW cm−2 at 800 °C and 750 °C, respectively. CG37 underwent testing for 1000 h under constant-current discharge at 600 mA cm−2 and 750 °C, showing a voltage degradation rate of 2.5 %/kh. The cell's microstructure remained intact without any signs of elemental diffusion or segregation, indicating excellent chemical compatibility and stable structural integrity. This research is expected to further advance the study and utilization of novel solid oxide fuel cells.

3D printing of porous zirconia support for solid oxide fuel cells with high cell performance

This work reports the preparation and characterization of a 3D-printed porous 3 mol% yttria-stabilized zirconia (3YSZ) inert-supported micro-tubular solid oxide fuel cell (MT-SOFC) with high cell performance. For the first time, the impacts of pore-former particle size and mass fraction on the microstructure of 3D-printed porous 3YSZ, along with the influences of debinding atmosphere and pre-sintering temperature on the flexural strength and the shrinkage rate, were comprehensively explored. Optimal results were achieved using a particle size of 3 μm and a mass fraction of 30 wt%, facilitating the preparation of a printable 3YSZ photocurable slurry with a relatively low apparent viscosity of 4.2 Pa s at a shear rate of 30 s−1. Notably, 3D-printed porous 3YSZ debound in nitrogen and sintered in air at 1400 °C exhibited the highest flexural strength of ∼80.2 MPa compared to debinding in air or vacuum. Based on flexural strength and shrinkage rate considerations, the 3D-printed porous 3YSZ debound in nitrogen and pre-sintered at 1150 °C was deemed suitable as an inert support for SOFC. Cells prepared using this optimized approach demonstrated exceptional performance, achieving a maximum power density of 876.8 mW cm−2 at 850 °C, surpassing inert-supported MT-SOFCs fabricated using traditional methods. The outstanding cell performance underscores the successful application of 3D printing technology in preparing porous 3YSZ inert supports for SOFCs, offering an attractive approach for cell preparation and porous ceramics.

Optimal Modeling of Ni/YSZ Triple Phase Boundary in Solid Oxide Cells Using First-Principles Calculations

Power generation with renewable energy using solid oxide cells (SOCs) has been widely researched. To solve the existing problems of SOCs, such as degradation and efficiency improvement, it is essential to understand reaction mechanisms on the surface/interface such as triple phase boundary (TPB) composed of catalysts, electrolytes, and gas phases. However, a reliable TPB model has not been uniquely defined to discuss the property. This study focused on the TPB model comprising Ni catalysts, yttria-stabilized zirconia (YSZ) electrolytes, and gas phases, and aimed to theoretically identify a reliable TPB model by using density functional theory calculations. The stable structure of YSZ surface models was first identified considering various oxygen vacancy positions, yttrium atom arrangements, yttria concentration, and YSZ surfaces. Thereafter, a reliable Ni/YSZ interface model was discussed by evaluating various Ni structure types, Ni interfaces in contact with the YSZ surface, and interface positions. As a result, we have proposed a more reliable YSZ surface structure than previous reports and reasonable Ni/YSZ interface models considering the computational cost to discuss the properties of TPB. These findings will contribute to the improved design of SOCs as high-performance energy conversion systems for sustainable energy storage.

Structural, optical, and electrical characterization of TiO2-doped yttria-stabilized zirconia electrolytes grown by atomic layer deposition

Electrolyte material optimization is crucial for electrochemical energy storage devices. The specific composition and structure have an impact on conductivity and stability, both of which are essential for efficient device performance. The effects of controlled incorporation of TiO2 into a Yttria-Stabilized Zirconia (YSZ) electrolyte using the atomic layer deposition (ALD) technique are investigated in this study. The surface chemical composition analysis reveals variations in the Ti oxidation state and a decrease in the O/(Zr + Y + Ti) ratio as TiO2 concentration increases. The formation of acceptor states near the valence band is proposed to reduce the bandgap with the Fermi level. The structural properties indicate that as TiO2 concentration increases, surface homogeneity and crystallite size increase. The contact angle with water indicates a hydrophobic behavior influenced by surface morphology and potential oxygen vacancies. Finally, electrical properties, measured in Ru/TiO2-doped YSZ/Au capacitors operated at temperatures between 100 and 170 °C, showed that the TiO2 incorporation improved the ionic conductivity, decreased the activation energy for conductivity, and improved the capacitance of the cells. This study highlights the importance of the ALD technique in solid-state electrolyte engineering for specific applications, such as energy storage devices.