Thermal properties of La2Zr2O7 double-layer thermal barrier coatings

La₂Zr₂O₇ is a promising thermal barrier coating (TBC) material. In this work, La₂Zr₂O₇ and 8YSZ-layered TBC systems were fabricated. Thermal properties such as thermal conductivity and coefficient of thermal expansion were investigated. Furnace heat treatment and jet engine thermal shock (JETS) tests were also conducted. The thermal conductivities of porous La₂Zr₂O₇ single-layer coatings are 0.50–0.66?W?m^?1?°C^?1 at the temperature range from 100 to 900°C, which are 30–40% lower than the 8YSZ coatings. The coefficients of thermal expansion of La₂Zr₂O₇ coatings are about 9–10?×?10^?6?°C^?1 at the temperature range from 200 to 1200°C, which are close to those of 8YSZ at low temperature range and about 10% lower than 8YSZ at high temperature range. Double-layer porous 8YSZ plus La₂Zr₂O₇ coatings show a better performance in thermal cycling experiments. It is likely because porous 8YSZ serves as a buffer layer to release stress.     

Influence of Gd2O3 addition on thermophysical properties of La2Ce2O7 ceramics for thermal barrier coatings

In order to develop new candidate ceramic materials for thermal barrier coatings (La_1?xGd_x)₂Ce₂O₇ ceramics were prepared by pressureless-sintering at 1600 °C for 10 h in air. The phase structure, micro-morphology and thermophysical properties of (La_1?xGd_x)₂Ce₂O₇ ceramics were investigated, respectively. XRD results revealed that pure (La_1?xGd_x)₂Ce₂O₇ ceramics with defect fluorite structure were synthesized and SEM showed that their microstructures were dense and no other phases existed among the particles. With the increasing temperature, their thermal expansion coefficients increased, while the thermal conductivities decreased. The thermophysical results indicated that thermal expansion coefficients of these ceramics were higher than that of 8YSZ, and their thermal conductivities were much lower than that of 8YSZ. The lower thermal conductivities of these ceramics were mainly attributed to more oxygen vacancies and substitution atoms. These results imply that the (La_1?xGd_x)₂Ce₂O₇ ceramics can be explored as candidate materials for the ceramic layer in TBC system.     

Phase structure and thermal conductivities of Er2O3 stabilized ZrO2 toughened Gd2Zr2O7 ceramics for thermal barrier coatings

3.5 mol% Er₂O₃ stabilized ZrO₂ (ErSZ) and Gd₂Zr₂O₇ powders were produced by a chemical co-precipitation and calcination method, and ErSZ was used to toughen Gd₂Zr₂O₇. The phase structure, toughness and thermal conductivities of ErSZ toughened Gd₂Zr₂O₇ ceramics were investigated. When the ErSZ content was below 15 mol%, the compound consisted of pyrochlore phase, the ordering degree of which decreased with the increase of the ErSZ content. High ErSZ doping led to the formation of metastable tetragonal (t′) phase in the compound. The addition of ErSZ in Gd₂Zr₂O₇ benefited its toughness, mainly attributable to the presence of t′ phase in the compound. With the increase of the ErSZ content in the compound, the thermal conductivity first decreased and then showed an upward tendency, and 10 mol% ErSZ toughened Gd₂Zr₂O₇ exhibited the lowest thermal conductivity.     

Characterisation of the microstructure and thermal properties of Nd2Zr2O7 and Nd2Zr2O7/YSZ thermal barrier coatings

The microstructure of following thermal barrier coatings (TBC) was characterised in this paper: monolayer coatings Nd₂Zr₂O₇ and 8YSZ; a double ceramic layered (DCL) coating. Coatings were characterised by thicknesses that did not exceed 300 μm and porosities of approx. 5%. The chemical and phase composition analysis of the DCL layers revealed an external Nd₂Zr₂O₇ ceramic layer approx. 80 μm thick, a transitional zone approx. 120 μm thick and an internal 8YSZ layer 100 μm thick. For the case of the monolayer coating, the Nd₂Zr₂O₇ pyrochlore phase was the only one-phase component. The surface topography of both TBC systems was typical for plasma sprayed coatings, and compressive stress state had a value of approx. 5–10 MPa. Measurements of the thermal parameters, i.e., thermal diffusivity, point to considerably better insulative properties for both new types of layers when compared to the standard 8YSZ layers.     

Optimization thermophysical properties of TiO2 alloying Sm3TaO7 ceramics as promising thermal barrier coatings

TiO₂ alloying effect is applied to optimize the thermophysical properties of fluorite-type Sm₃TaO₇ ceramics synthesized via solid-state reaction, and the influence of TiO₂ alloying effect on the optical properties and elastic modulus is determined. According to the decreasing unit cell volume calculated by the X-ray diffraction and the broadening Raman peak, Ti⁴⁺ substitutes the same number of Sm³⁺ and Ta⁵⁺ ions of Sm₃TaO₇ ceramics at the same time. As Ti⁴⁺ substitutes Sm³⁺ and Ta⁵⁺ ions, the band gap of TiO₂-Sm₃TaO₇ ceramics decreases from 4.71 to 4.11 eV. The phase transition of Sm₃TaO₇ ceramics is eliminated by TiO₂ alloying effect and the coefficient of thermal expansion is increased. Via TiO₂ alloying effect, two different phonon scattering mechanisms: (a) the misfit of atomic weight and ionic radius among Ti⁴⁺, Sm³⁺, and Ta⁵⁺ ions; (b) the rattling Ti⁴⁺ ions are introduced in Sm₃TaO₇ ceramics. The lowest thermal conductivity of TiO₂-Sm₃TaO₇ ceramics reaches 1.37 W K⁻¹ m⁻¹ (800°C, 9 mol% TiO₂-Sm₃TaO₇), which is much lower than 7YSZ and Sm₂Zr₂O₇ ceramics. Accordingly, it is believed that TiO₂-Sm₃TaO₇ ceramics are promising thermal barrier coatings.     

Thermophysical properties of Yb2O3 doped Gd2Zr2O7 and thermal cycling durability of (Gd0.9Yb0.1)2Zr2O7/YSZ thermal barrier coatings

(Gd_1−xYb_x)₂Zr₂O₇ compounds were synthesized by solid reaction. Yb₂O₃ doped Gd₂Zr₂O₇ exhibited lower thermal conductivities and higher thermal expansion coefficients (TECs) than Gd₂Zr₂O₇. The TECs of (Gd_1−xYb_x)₂Zr₂O₇ ceramics increased with increasing Yb₂O₃ contents. (Gd_0.9Yb_0.1)₂Zr₂O₇ (GYbZ) ceramic exhibited the lowest thermal conductivity among all the ceramics studied, within the range of 0.8–1.1 W/mK (20–1600 °C). The Young's modulus of GYbZ bulk is 265.6 ± 11 GPa. GYbZ/YSZ double-ceramic-layer thermal barrier coatings (TBCs) were prepared by electron beam physical vapor deposition (EB-PVD). The coatings had an average life of more than 3700 cycles during flame shock test with a coating surface temperature of ∼1350 °C. Spallation failure of the TBC occurred by delamination cracking within GYbZ layer, which was a result of high temperature gradient in the GYbZ layer and low fracture toughness of GYbZ material.     

Thermo-physical and mechanical properties of Yb2O3 and Sc2O3 co-doped Gd2Zr2O7 ceramics

Ceramic materials for the thermal barrier coating (TBC) application of Gd₂Zr₂O₇ (GZO), (Gd_0.94Yb_0.06)₂Zr₂O₇ (GYb_0.06Z), (Gd_0.925Sc_0.075)₂Zr₂O₇ (GSc_0.075Z), (Gd_0.865Sc_0.075Yb_0.06)₂Zr₂O₇ (GSc_0.075Yb_0.06Z), and (Gd_0.8Sc_0.1Yb_0.1)₂Zr₂O₇ (GSc_0.1Yb_0.1Z) were successfully synthesized by chemical co-precipitation. The effects of the doping of Sc₂O₃ and Yb₂O₃ on the phases, thermo-physical and mechanical properties of the ceramics were investigated. The results show that both Yb₂O₃ and Sc₂O₃ doping promoted the phase transition of GZO from pyrochlore to fluorite. All the Sc₂O₃-doped samples exhibited enhanced fracture toughness, as compared to the undoped sample. Furthermore, the GSc_0.075Yb_0.06Z sample revealed a thermal conductivity of ~0.8 W/mK at 1200 °C, which was nearly 30% lower than that of the undoped sample. The associated mechanisms related to the effects of the doping on the thermophysical and mechanical properties are discussed.     

Microstructure analyses and thermophysical properties of nanostructured thermal barrier coatings

Nanostructured 8 wt% yttria partially stabilized zirconia coatings were deposited by air plasma spraying. Transmission electron microscopy, scanning electron microscopy, and X-ray diffraction were carried out to analyze the as-sprayed coatings and powders. Mercury intrusion porosimetry was applied to analyze the pore size distribution. Laser flash technique and differential scanning calorimetry were used to examine the thermophysical properties of the nanostructured coatings. The results demonstrate that the as-sprayed nanostructured zirconia coatings consist of the nonequilibrium tetragonal phase. The microstructure of the nanostructured coatings includes the initial nanostructure of powder and columnar grains. Moreover, micron-sized equiaxed grains were also exhibited in the nanostructured coatings. Their evolution mechanisms are discussed. The as-sprayed nanostructured zirconia coating shows a bimodal pore size distribution, and has a lower value of thermal conductivity than the conventional coating.     

Characterization of microstructure and thermal properties of Gd2Zr2O7-type thermal barrier coating

We present herein a characterization of the microstructure and thermal properties of thermal barrier coatings (TBCs), which we obtained via plasma spraying of powder Gd₂Zr₂O₇. By using X-ray diffraction (XRD) and electron backscatter diffraction (EBSD), we evaluated the phase composition of a ceramic layer and estimated the ceramic-layer stress state by the sin²ψ method. The tests revealed that the TBC layer consisted of a single-phase structure of Gd₂Zr₂O₇, namely, an Fd3m lattice. The thermal diffusivity of the outer ceramic layer was determined based on a bilayer model and corrected with a factor to account for the presence of pores. The results reveal that the use of the standard parameters in a standard spraying process gives good-quality Gd₂Zr₂O₇ TBCs with a thermal conductivity considerably lower than 8YSZ-type TBCs.     

Phase transformation and grain-boundary segregation in Al-Doped Li7La3Zr2O12 ceramics

Cubic phase garnet-type Li₇La₃Zr₂O₁₂ (LLZO) is a promising solid electrolyte for highly safe Li-ion batteries. Al-doped LLZO (Al-LLZO) has been widely studied due to the low cost of Al₂O₃. The reported ionic conductivities were variable due to the complicated Al³⁺-Li⁺ substitution and Li_xAlO_y segregation in Al-LLZO ceramics. This work prepared Li_7?3xAl_xLa₃Zr₂O₁₂ (x = 0.00~0.40) ceramics via a conventional solid-state reaction method. The AC impedance and corresponding distribution of relaxation times (DRT) were analyzed combined with phase transformation, cross-sectional microstructure evolution, and grain boundary element mapping results for these Al-LLZO ceramics to understand the various ionic transportation levels in LLZO with different Al-doping amounts. The low conductivity in low Al-doped (0.12~0.28) LLZO originates from the slow Li⁺ ion migration (1.4~0.25 μs) in the cubic-tetragonal mixed phase. On the other hand, LiAlO₂ and LaAlO₃ segregation occur at the grain boundaries of high Al-doped (0.40) LLZO, resulting in a gradual Li⁺ ion jump (6.5 μs) over grain boundaries and low ionic conductivity. The Li_6.04Al_0.32La₃Zr₂O₁₂ ceramic delivers the optimum Li⁺ ion conductivity of 1.7 × 10^?4 S cm^?1 at 25 °C.     

Thermal and mechanical properties of Ta2O5 doped La2Ce2O7 thermal barrier coatings prepared by atmospheric plasma spraying

La₂Ce₂O₇ (LC) is a new promising thermal barrier coating (TBC) material for high-temperature applications. However, the sudden decrease of thermal expansion coefficient (TEC) at ∼623 K limits its application. In this study, the plasma-sprayed La₂Ce_1.7Ta_0.3O_7.15 (LCT) coating was developed by partial substitution of Ce⁴⁺ in LC with Ta⁵⁺. LCT coating shows lower thermal conductivity between 298 K and 1273 K (0.54–0.71 W/(m·K)) than LC coating (0.65–0.85 W/(m·K)) and the traditional yttria partially stabilized zirconia (YSZ) coating (1.53–1.72 W/(m·K)). It also exhibits excellent thermal stability at least up to 1573 K for 1000 h. What is more, the sudden TEC drop is suppressed owing to the reduced oxygen vacancy concentration governed by Ta⁵⁺-substitution content. As a result, LCT TBC shows an improved thermal cycling lifetime in an air furnace as compared to LC TBC.     

Effect of microstructure on the performance of Zr6Ta2O17 ceramics as thermal barrier coatings

In this study, Zr₆Ta₂O₁₇ ceramics with porous, fine-grained, and coarse-grained structures were obtained via in situ solid-state reactions, and their mechanical characteristics were examined. The significantly low thermal conductivity of dense Zr₆Ta₂O₁₇ ceramics (1.0 W m⁻¹ K⁻¹) was due to the grain boundary gap caused by superstructured grains. A calcium–magnesium–alumina–silicate (CMAS) corrosion experiment demonstrated that the formation of an interlocking structure composed of ZrO₂, CaTa₂O₆, and ZrSiO₄ prevented the penetration of CMAS impurities, thereby revealing the application potential of porous ceramics. In dense Zr₆Ta₂O₁₇ ceramics, the low-volume diffusion induced by an entropy-stable structure is conducive for corrosion resistance; however, the grain boundary is vulnerable to attacks by CMAS, which can be mitigated by the formation of a coarse crystal structure, thereby effectively improving the corrosion performance. This work provides a critical perspective on the thermal barrier coating design of A₆B₂O₁₇ (A = Zr, Hf; BNb, Ta) ceramics.     

Structure evolution,thermal properties and sintering resistance of promising thermal barrier coating material La2(Zr0.75Ce0.25)2O7

Rare-earth doped zirconates are promising candidate materials for high-performance thermal barrier coatings (TBCs). The phase and microstructure stability is an important issue for the materials that must be clarified, which is related to the long-term stable work of TBCs at high temperatures. In this work, La₂(Zr_0.75Ce_0.25)₂O₇ (LCZ) ceramic coatings prepared by atmospheric plasma spraying present a metastable fluorite phase, which can transform into stable pyrochlore under high-temperature annealing. The detailed structure evolution of the ceramic coatings is characterized systematically by SEM, XRD and Raman. The associated thermal properties of LCZ ceramics were also reported. Results show that LCZ ceramic has an ultralow thermal conductivity (0.65 W/m·K, 1200 °C), which is only 1/3 of that of yttria-stabilized zirconia (YSZ). The thermal expansion coefficients of LCZ ceramic increase from 9.68 × 10^-6 K^-1 to 10.7 × 10^-6 K^-1 (300 - 1500 °C), which are relatively larger than those of La₂Zr₂O₇. Besides, Long-term sintering demonstrates that LCZ ceramic coating has preferable sintering resistance at 1500 °C, which is desirable for TBC applications.     

On comparison of luminescence properties of La2Zr2O7 and La2Hf2O7 nanoparticles

Unveiling the underlying mechanisms of properties of functional materials, including the luminescence differences among similar pyrochlores A₂B₂O₇, opens new gateways to select proper hosts for various optoelectronic applications by scientists and engineers. For example, although La₂Zr₂O₇ (LZO) and La₂Hf₂O₇ (LHO) pyrochlores have similar chemical compositional and crystallographic structural features, they demonstrate different luminescence properties both before and after doped with Eu³⁺ ions. Based on our earlier work, LHO-based nanophosphors display higher photo- and radioluminescence intensity, higher quantum efficiency, and longer excited state lifetime compared to LZO-based nanophosphors. Moreover, under electronic O²⁻→Zr⁴⁺/Hf⁴⁺ transition excitation at 306 nm, undoped LHO nanoparticles (NPs) have only violet blue emission, whereas LZO NPs show violet blue and red emissions. In this study, we have combined experimental and density functional theory (DFT) based theoretical calculation to explain the observed results. First, we calculated the density of state (DOS) based on DFT and studied the energetics of ionized oxygen vacancies in the band gaps of LZO and LHO theoretically, which explain their underlying luminescence difference. For Eu³⁺-doped NPs, we performed emission intensity and lifetime calculations and found that the LHOE NPs have higher host to dopant energy transfer efficiency than the LZOE NPs (59.3% vs 24.6%), which accounts for the optical performance superiority of the former over the latter. Moreover, by corroborating our experimental data with the DFT calculations, we suggest that the Eu³⁺ doping states in LHO present at exact energy position (both in majority and minority spin components) where oxygen defect states are located unlike those in LZO. Lastly, both the NPs show negligible photobleaching highlighting their potential for bioimaging applications. This current report provides a deeper understanding of the advantages of LHO over LZO as an advanced host for phosphors, scintillators, and fluoroimmunoassays.     

Thermal shock behavior of 8YSZ and double-ceramic-layer La2Zr2O7/8YSZ thermal barrier coatings fabricated by atmospheric plasma spraying

The single-ceramic-layer (SCL) 8YSZ (conventional and nanostructured 8YSZ) and double-ceramic-layer (DCL) La₂Zr₂O₇ (LZ)/8YSZ thermal barrier coatings (TBCs) were fabricated by plasma spraying on nickel-based superalloy substrates with NiCrAlY as the bond coat. The thermal shock behavior of the three as-sprayed TBCs at 1000 °C and 1200 °C was investigated. The results indicate that the thermal cycling lifetime of LZ/8YSZ TBCs is longer than that of SCL 8YSZ TBCs due to the fact that the DCL LZ/8YSZ TBCs further enhance the thermal insulation effect, improve the sintering resistance ability and relieve the thermal mismatch between the ceramic layer and the metallic layer at high temperature. The nanostructured 8YSZ has higher thermal shock resistance ability than that of the conventional 8YSZ TBC which is attributed to the lower tensile stress in plane and higher fracture toughness of the nanostructured 8YSZ layer. The pre-existed cracks in the surface propagate toward the interface vertically under the thermal activation. The nucleation and growth of the horizontal crack along the interface eventually lead to the failure of the coating. The crack propagation modes have been established, and the failure patterns of the three as-sprayed coatings during thermal shock have been discussed in detail.     

Microstructure and thermal & mechanical properties of La2Zr2O7@YSZ composite ceramic

La₂Zr₂O₇ used as a top coat material has low thermal conductivity and high stability at high temperature, but it also has a low fracture toughness, which limits its application. To improve the fracture toughness of La₂Zr₂O₇, a La₂Zr₂O₇@YSZ core–shell structured composite ceramic was designed and prepared. The morphology of the La₂Zr₂O₇@YSZ composite ceramic was investigated using transmission electron microscopy (TEM) and scanning electron microscopy (SEM). The resulting images show that the YSZ is coated on the surface of the La₂Zr₂O₇. The phases were analyzed by X-ray diffraction (XRD), and the XRD patterns show that pyrochlore and fluorite structures coexist in the La₂Zr₂O₇@YSZ composite material without any chemical reaction. Differential scanning calorimetry (DSC) was used to detect the heat change of the composite ceramic during heat treatment. The properties of the La₂Zr₂O₇@YSZ composite ceramic, such as the thermal conductivity, coefficient of thermal expansion (CTE), and mechanical properties were investigated using a laser flash method, high-temperature dilatometer, and nano-hardness tests, respectively. The thermal conductivity of the composite ceramic is in the range of 1.7745–2.3076 W m⁻¹ K⁻¹ in the temperature regime of 200–1000 °C. The maximum CTE of the composite ceramic is 10.3 × 10⁻⁶/°C. Owing to the thin YSZ coating on the La₂Zr₂O₇ surface, the hardness and Young's modulus of the composite ceramic are 8.17 GPa and 168.3 GPa, respectively. The nucleation and propagation of micro-cracks are investigated using a micro-hardness tester. Compared to La₂Zr₂O₇, the micro-cracks in the composite ceramic are shorter and more tortuous. The weak interface between the YSZ and La₂Zr₂O₇ results in the nucleation and tortuous propagation of micro-cracks, which depletes part of the energy and improves the fracture toughness of the composite ceramic. The results reveal that the La₂Zr₂O₇@YSZ composite ceramic has good mechanical and thermophysical properties.     

Influence of B-site substituent Ce on thermophysical,oxygen diffusion,and mechanical properties of La2Zr2O7

Pyrochlore-type La₂Zr₂O₇ (LZ) is a promising candidate for high-temperature thermal barrier coatings (TBCs). However, its thermal expansion coefficient and low fracture toughness are not optimal for such application and thus, need to be improved. In this study, we systematically report the effect of CeO₂ addition on phase formation, oxygen-ion diffusion, and thermophysical and mechanical properties of full compositions La₂(Zr₁?_xCe_x)₂O₇ (x = 0, 0.1, 0.3, 0.5, 0.7, 0.9, 1). La₂(Zr₁?_xCe_x)₂O₇ exhibits a pyrochlore structure at x ≤ 0.3, while a fluorite structure is observed outside this range. With the increase in CeO₂ content, thermal expansion coefficient and oxygen-ion diffusivity in La₂(Zr₁?_xCe_x)₂O₇ are increased. Oxygen-ion diffusivity of La₂(Zr₁?_xCe_x)₂O₇ is two orders of magnitude less than that of classical 8YSZ. Among La₂(Zr₁?_xCe_x)₂O₇ compounds, La₂(Zr_0.7Ce_0.3)₂O₇ and La₂(Zr_0.5Ce_0.5)₂O₇ exhibit relatively low oxygen diffusivities. The composition La₂(Zr_0.5Ce_0.5)₂O₇ presents the lowest thermal conductivity due to the strongest phonon scattering and also the highest fracture toughness due to the solid-solution toughening. The highest sintering resistance is achieved by the composition La₂(Zr_0.7Ce_0.3)₂O₇ because of its ordered pyrochlore structure and high atomic mass of Ce. Based on these results, the compositions La₂(Zr_0.5Ce_0.5)₂O₇ and La₂(Zr_0.7Ce_0.3)₂O₇ are alternatives for classical 8YSZ for TBC materials operating at ultrahigh temperatures.     

Microstructures,thermophysical properties and thermal cyclic behaviors of Nd2O3 and Sc2O3 co-doped LaMgAl11O19 thermal barrier coating deposited by plasma spraying

In this study, La_1-xNd_xMgAl_11-xSc_xO₁₉ (x = 0.1, 0.2, 0.3; abbreviated as LNMAS-1, 2, 3) coatings which are supposed to possess better properties than LaMgAl₁₁O₁₉ (LMA) were plasma-sprayed and their high-temperature performance were comparatively investigated. Results show that addition of Nd³⁺ and Sc³⁺ as dopants to LMA endows corresponding coatings with reduced thermal conductivity and enhanced thermal expansion coefficient, while maintaining advantageous phase stability, although still being subjected to amorphization in plasma flame and following crystallization upon high-temperature service. Furthermore, the doping could cause adherence increasing between topcoat/bondcoat, benefiting from improved melting condition, especially in LNMAS-2 and LNMAS-3 coatings, which is related to the specific powder morphology and lowered melting point. During exposure to 1350°C, mechanical performance and structure integrity of doped free-standing LNMAS coatings can be well preserved even after 400 h aging. In thermal cyclic fatigue test, LNMAS-2 and LNMAS-3 coatings undertake thermal cycling lifetime of ～181 and 191 cycles at 1100°C, respectively, 40% durable than that of LMA coating. These preliminary results suggest that LNMAS-2, 3 might be promising candidates for advanced thermal barrier coating applications.     

Titanium substitution in Gd2Zr2O7 for thermal barrier coating applications

The study underlines the impact of Ti⁴⁺ substitution in Gd₂Zr₂O₇ for applications in thermal barrier coatings (TBC). Depending on the Ti⁴⁺ content, two different crystal structures of Gd₂Zr₂O₇ namely pyrochlore and fluorite were determined. Ti⁴⁺ substitutions in the increasing order induced a gradual contraction of Gd₂Zr₂O₇ unit cell; however, with the accomplishment of concentration dependent crystal structures of either single phase pyrochlore or mixtures of pyrochlore and fluorite. Absorption measurements enunciated the enhanced infra-red reflectance behaviour of Gd₂Zr₂O₇ due to Ti⁴⁺ substitutions. A gradual increment in the concentration of Ti⁴⁺ substitutions in Gd₂Zr₂O₇ envisaged a simultaneous porous to dense morphological features, which reflected in the resultant mechanical data. Hot corrosion studies ensure the critical role of Ti⁴⁺ to retain the crystal structure of Gd₂Zr₂O₇.     

Electronic structure and thermal properties of Sm3+-doped La2Zr2O7: First-principles calculations and experimental study

By applying the first-principles calculation, the electronic structure, mechanical and thermal properties of Sm³⁺-doped La₂Zr₂O₇ were investigated, and experiments were carried out to verify the theoretical results. As the Sm³⁺ doping rate increases, the lattice parameters decrease while the theoretical density increases. The doping of Sm³⁺ promotes the transformation from pyrochlore structure to defective fluorite structure. The Young's modulus of pure La₂Zr₂O₇ shows obvious anisotropy, while it tends to be isotropy with the doping of Sm³⁺. The calculated theoretical hardness is positively correlated with the doping rate, yet due to the solid solution strengthening effect, the materials with doping rate of 50% get the highest hardness. Based on the calculations and experiments, the optimal Sm³⁺ doping rate of La₂Zr₂O₇ is 50%. LaSmZr₂O₇ has hardness of 11.35 GPa, the thermal conductivity of 1.35 W/(m·K) at 1173 K, and the thermal expansion coefficient of 10.12 × 10⁻⁶/K at 1173 K. The above results indicate that LaSmZr₂O₇ has good mechanical and thermal properties, which provides new ideas for the selection of thermal barrier coating materials.