Elastic properties of cubic, tetragonal and monoclinic ZrO2 from first-principles calculations

Zhao, Xu; Shang, Shun‐Li; Liu, Zhe; Shen, Jian

doi:10.1016/j.jnucmat.2011.05.016

Cited by 89 publications

(17 citation statements)

References 35 publications

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“…These results are consistent with the generally accepted rule that polycrystalline moduli enhance with increment of the average bonding strength (or decrease of bond lengths) . Compared with other zirconium‐containing materials, Young's moduli of Ca 1− x Sr x ZrO 3 are quite similar to those of BaZrO 3 and tetragonal ZrO 2 , with a deviation less than 4.4% and 5.3%, respectively. In general, the experimental mechanical properties are comparable to BaZrO 3 , ZrO 2 , and YSZ.…”

Section: Resultssupporting

confidence: 88%

High‐temperature mechanical and thermal properties of Ca₁₋_xSr_xZrO₃solid solutions

et al. 2019

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Perovskite oxides are promising thermal barrier coatings (TBCs) materials but their thermophysical properties still need to be further improved before commercial applications. In this work, mechanical/thermal properties of calcium‐strontium zirconate solid solutions (Ca1−xSrxZrO3) are investigated. Comparing to the end‐compounds CaZrO3 and SrZrO3, the solid solutions achieve the enhanced thermal expansion coefficient, decreased thermal conductivity as well as good high‐temperature mechanical properties. The experimental thermal conductivities of Ca1−xSrxZrO3 (x = 0.2, 0.4, 0.6, 0.8) are in the range of 1.76‐1.94 W·(m·K)−1 at 1073 K, being lower than that of the yttria‐stabilized zirconia (YSZ). At the same time, their thermal expansion coefficients (10.75 × 10−6‐11.23 × 10−6/K at 1473 K) are comparable to that of YSZ. Moreover, the Young's moduli of Ca0.8Sr0.2ZrO3, Ca0.6Sr0.4ZrO3, Ca0.4Sr0.6ZrO3, and Ca0.2Sr0.8ZrO3 at 1473 K are 70.7%, 69.4%, 68.8%, and 71.1% of the corresponding values at room temperature, respectively. The good high‐temperature mechanical and thermal properties ensure the potential applications of Ca1−xSrxZrO3 solid solutions as high‐temperature thermal insulation materials including TBCs.

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Section: Resultssupporting

confidence: 88%

High‐temperature mechanical and thermal properties of Ca₁₋_xSr_xZrO₃solid solutions

et al. 2019

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“…The slight variation of the unloading modulus with the peak stress could be related to the difference in the elastic modulus between tetragonal and monoclinic zirconia, being the second moderately higher [43,44].…”

Section: Loading-unloading Tests At Increasing Peak Stressmentioning

confidence: 99%

Size and plasticity effects in zirconia micropillars compression

Camposilvan

Anglada

2016

Acta Materialia

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The micropillar compression technique has shown the potential for activating the brittle-to-ductile transition in ceramic monocrystals when testing reduced volumes. In this work, the role of size is studied by comparing the mechanical response of polycrystalline tetragonal zirconia micropillars and macroscopic specimens under compression. In micropillars, the absence of the natural defect population typical of bulk zirconia increases considerably the strength, allowing the activation of plastic deformation mechanisms and their study, showing in this way that the brittle-to-ductile transition is not limited to ceramic monocrystals only. The main mechanism of plastic deformation is transformation-induced plasticity, which is shown to be size dependent. The deformation behavior is studied in detail by loading-unloading tests at constant and increasing peak stresses, while the microstructure evolution is revealed by FIB cross-sections, TEM and STEM observations performed on lamellas extracted from pillars retrieved before failure. Finally, a failure mechanism is proposed, based on the damage induced by phase transformation.

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“…The equilibrium structures of HfC, TaC, and (Hf 1−x Ta x )C were obtained from the energy‐volume curves with seven different volumes for each phase, and the curves were analyzed by the Birch‐Murnaghan equation of:

E (V) = a + b V^{- 2 / 3} + c V^{- 4 / 3} + d V^{- 2} + e V^{- 8 / 3}

where V is volume and a to e are fitting constants. The elastic constants of HfC, TaC, and (Hf 1−x Ta x )C were calculated using the stress‐strain relation . To obtain elastic constants, we used convergence criteria that were more precise than the structure optimization.…”

Section: Calculationmentioning

confidence: 99%

“…The elastic constants of HfC, TaC, and (Hf 1−x Ta x )C were calculated using the stress-strain relation. 24,25 To obtain elastic constants, we used convergence criteria that were more precise than the structure optimization. Strains of 0.03, 0.05, 0.08, and 0.10 were applied to HfC, TaC, and the composite models along the appropriate directions.…”

Section: Static Calculationsmentioning

confidence: 99%

Bond characteristics, mechanical properties, and high‐temperature thermal conductivity of (Hf_1−xTa_x)C composites

et al. 2019

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Bond characteristics, mechanical properties, and high‐temperature thermal conductivity of ultrahigh‐temperature ceramics (UHTCs), hafnium carbide (HfC), tantalum carbide (TaC), and their solid solution composites, were investigated using first‐principles calculations. Mulliken analyses revealed that Ta formed stronger covalent bonds with C than did Hf. Bond overlap analyses indicated that the Hf–C bond possessed mixed covalent and ionic bond characteristics, compared with the more covalent character of the Ta–C bond. Consequently, the overall elastic properties were enhanced with increasing number of Ta–C bonds in the composites. The overall metallicity of the composites also increased with increasing TaC content; thus, the mechanical properties did not improve monotonically. Our results indicate that adding a small amount of TaC to HfC or vice versa to produce a composite would create a new UHTC with greatly improved elastic and mechanical properties as well as high‐temperature thermal conductivity.

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Elastic properties of cubic, tetragonal and monoclinic ZrO2 from first-principles calculations

Cited by 89 publications

References 35 publications

High‐temperature mechanical and thermal properties of Ca₁₋_xSr_xZrO₃solid solutions

High‐temperature mechanical and thermal properties of Ca₁₋_xSr_xZrO₃solid solutions

Size and plasticity effects in zirconia micropillars compression

Bond characteristics, mechanical properties, and high‐temperature thermal conductivity of (Hf_1−xTa_x)C composites

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Elastic properties of cubic, tetragonal and monoclinic ZrO2 from first-principles calculations

Cited by 89 publications

References 35 publications

High‐temperature mechanical and thermal properties of Ca1−xSrxZrO3solid solutions

High‐temperature mechanical and thermal properties of Ca1−xSrxZrO3solid solutions

Size and plasticity effects in zirconia micropillars compression

Bond characteristics, mechanical properties, and high‐temperature thermal conductivity of (Hf1−xTax)C composites

Contact Info

Product

Resources

About

High‐temperature mechanical and thermal properties of Ca₁₋_xSr_xZrO₃solid solutions

High‐temperature mechanical and thermal properties of Ca₁₋_xSr_xZrO₃solid solutions

Bond characteristics, mechanical properties, and high‐temperature thermal conductivity of (Hf_1−xTa_x)C composites