The thermal and mechanical properties of hafnium orthosilicate: Experiments and first-principles calculations

Ding, Zhi; Ridley, Mackenzie; Deijkers, Jeroen A.; Liu, Naiming; Hoque, Md Shafkat Bin; Gaskins, John T.; Zebarjadi, Mona; Hopkins, Patrick E.; Wadley, H.N.G.; Opila, Elizabeth J.; Esfarjani, Keivan

doi:10.1016/j.mtla.2020.100793

Cited by 28 publications

(22 citation statements)

References 46 publications

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“…Subbarao et al 114 reported that CTEs of M 4+ T 4+ O4 zircon-type phases decrease with increasing the overall mass of the A and B site cations. When viewing Figure 15 it can be seen that coffinite has αa severely deviate from the trend in Figure 15a, 89,[111][112][113][114][115] but αc and αV complies with trend in Figure 15b and Figure 15c, 89,[111][112][113][114][115] respectively. As a result, the anisotropic behavior of coffinite also shows a large deviation from other zircon structure-type compositions (Figure 15d) 89,[111][112][113][114][115] .…”

Section: Coefficients Of Thermal Expansionmentioning

confidence: 61%

“…Such an inverse in anisotropic expansion may be due to the directionality of partial covalent characteristics along the a-b planes as a result of U 5f -O 2p hybridization in the UO8 dodecahedra. S6, S7, and S8) 89,[111][112][113][114][115] .…”

Section: Discussionmentioning

confidence: 99%

“…[22][23][24] This conclusion can be generalized to other natural metastable minerals having hydrothermal origins, such as the dichotomy pairs of monazite-rhabdophane or xenotimechurchite. 3,9,109,110 For this reason, in order to compare high temperature structural data of stetindite and coffinite with other metal orthosilicates, such as zircon, hafnon, and thorite reported in studies of Mursic et al 111 , Ding et al 112 and Knyazev et al 89 (Table 2), 89,[111][112][113][114][115] we used the XRD data obtained during cooling where samples were fully dehydrated or dehydroxylated. In addition, we normalized all the data by taking the relative change in unit cell parameters (a/a0 and c/c0) as a function of temperature (Figure 14).…”

Section: Thermal Response Of Metal Orthosilicatesmentioning

confidence: 99%

“…The dashed blue trend line describes only the A 4+ B 4+ O4 zircon structure-types. A detailed description of the source of the data points is provided in the SI (TablesS6, S7, and S8)89,[111][112][113][114][115] .…”

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confidence: 99%

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The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO₄ (M = Ce, U)

et al. 2021

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Orthosilicates adopt the zircon structure-types (I41/amd), consisting of isolated SiO4 tetrahedra joined by A-site metal cations, such as Ce and U. They are of significant interest in the fields of geochemistry, mineralogy, nuclear waste form development and material science. Stetindite (CeSiO4) and coffinite (USiO4) can be formed under hydrothermal conditions despite both being thermodynamically metastable. Water has been hypothesized to play a significant role in stabilizing and forming these orthosilicate phases, though little experimental evidence exists. To understand the effects of hydration or hydroxylation on these orthosilicates, in situ high temperature synchrotron and laboratory-based X-ray diffraction was conducted from 25 °C to ~850 °C. Stetindite maintains its I41/amd symmetry with increasing temperature but exhibits a discontinuous expansion along the a-axis during heating, presumably due to the removal of water confined in the [001] channels, which shrink against thermal expansion along the a-axis. Additional in situ high temperature Raman and FTIR spectroscopy also confirmed the presence of the confined water. Coffinite was also found to expand nonlinearly up to 600 °C, and then thermally decompose into a mixture of UO2 and SiO2. A combination of dehydration and dehydroxylation is proposed for explaining the thermal behavior of coffinite synthesized hydrothermally. Additionally, we investigated high temperature structures of two coffinite-thorite solid solutions, uranothorite (UxTh1-xSiO4), which displayed complex variations in composition during heating that was attributed to the negative enthalpy of mixing. Lastly, for the first time, the coefficients of thermal expansion of CeSiO4, USiO4, U0.46Th0.54SiO4, and U0.9Th0.1SiO4 were determined to be αV = 4.21 × 10 -6

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Section: Coefficients Of Thermal Expansionmentioning

confidence: 61%

Section: Discussionmentioning

confidence: 99%

Section: Thermal Response Of Metal Orthosilicatesmentioning

confidence: 99%

mentioning

confidence: 99%

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The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO₄ (M = Ce, U)

et al. 2021

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“…1,2,[10][11][12][13] Desirable TBC and EBC materials must have both structural and chemical stabilities. 2,4,[10][11][12][71][72][73] The structural stability includes congruent CTEs as the material that they are coating and phase stability at the operating temperature, which can minimize potential strains that promote mechanical failure. 1,2,4-9,73-75 The chemical inertness allows for inhibition of corrosion to the given material that they are coating.…”

Section: In Situ High Temperature X-ray Diffraction (Ht-xrd) Of Ce 4mentioning

confidence: 99%

High-Temperature Thermodynamics of Cerium Silicates, A-Ce₂Si₂O₇, and Ce_4.67(SiO₄)₃O

Strzelecki

Kriegsman

Estevenon

et al. 2020

ACS Earth Space Chem.

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Lanthanide disilicates and oxyapatites have potential roles in high temperature applications as thermal (TBC) and environmental barrier coatings (EBC), or possible alteration phases in geological nuclear waste respositories. However, those Ce 3+-bearing silicates have only been limitedly studied. In this work we performed detailed structural and thermodynamic investigations on ACe 2 Si 2 O 7 (tetragonal, P4 1) and Ce 4.67 (SiO 4) 3 O (hexagonal, P6 3 /m). The high temperature structural behaviors and coefficients of thermal expansion were determined by in situ high temperature synchrotron X-ray diffraction (HT-XRD) implemented with Rietveld analysis and thermogravimetric analysis coupled with differential scanning calorimetry (TGA-DSC). ACe 2 Si 2 O 7 was found to be stable in N 2 and air up to ~1483 K with an isotropic thermal expansion (α a = 12.3 × 10-6 K-1 and α c = 12.4 × 10-6 K-1). Ce 4.67 (SiO 4) 3 O had a slow partial oxidation between 533 K and 873 K to a new nonstoichemitric phase Ce 3+ 1.67-x Ce 4+ x Ce 3+ 3 (SiO 4) 3 O 1+0.5x , followed by a thermal decomposition to CeO 2 and SiO 2 at ~1000 K. By using high temperature oxide melt solution calorimetry at 973 K with lead borate as solvent, we determined, for the first time, the standard enthalpy of formation of ACe 2 Si 2 O 7 (-3825.1 ± 6.0 kJ/mol) and Ce 4.67 (SiO 4) 3 O (-7391.3 ± 9.5 kJ/mol). These thermodynamic paramters were compared with those of CeO 2 , CeSiO 4 , and other silicate oxyapatites for examining their chemical stability in high temperature environments relevent for aeronautical applications, mineral formation, and nuclear fuel cycle.

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Design, Fabrication, and Screening of Environmental‐Thermal Barrier Coatings Prepared by Ultrafast High‐Temperature Sintering

Xie,

Champagne,

Zhong

et al. 2023

Adv Funct Materials

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The demand for more efficient gas turbines relies heavily on the development of new environmental‐thermal barrier coatings (ETBCs). However, there is still uncertainty about which alloys and composites will be used for the next generation of turbine blades, as well as the most promising coating materials. Herein, an ETBCs development strategy is presented by integrating the coating design, synthesis, and screening using an ultrafast high temperature sintering (UHS) technique to accelerate coating improvements. The initial basis for composition selection is their thermal expansion mismatch with the substrate alloys; for which a temperature‐dependent coefficient of thermal expansion database is created. By combining tape casting method with the UHS technique a high‐throughput synthesis of single and multi‐layer coatings are realized with different compositions, layer stacking sequences, and layer thicknesses. To evaluate the coatings, thermal cycling tests from room temperature to 1300 °C are conducted. The approach enabled coatings on objects with complex geometries, multi‐layer ETBCs, and porosity tailoring by using staged UHS that runs with different temperatures and durations. The fast iteration strategy is more cost‐effective for the screening of ETBCs compared to conventional methods and greater throughput which can be further extended for rapid optimization of other materials systems.

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The thermal and mechanical properties of hafnium orthosilicate: Experiments and first-principles calculations

Cited by 28 publications

References 46 publications

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO₄ (M = Ce, U)

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO₄ (M = Ce, U)

High-Temperature Thermodynamics of Cerium Silicates, A-Ce₂Si₂O₇, and Ce_4.67(SiO₄)₃O

Design, Fabrication, and Screening of Environmental‐Thermal Barrier Coatings Prepared by Ultrafast High‐Temperature Sintering

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The thermal and mechanical properties of hafnium orthosilicate: Experiments and first-principles calculations

Cited by 28 publications

References 46 publications

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO4 (M = Ce, U)

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO4 (M = Ce, U)

High-Temperature Thermodynamics of Cerium Silicates, A-Ce2Si2O7, and Ce4.67(SiO4)3O

Design, Fabrication, and Screening of Environmental‐Thermal Barrier Coatings Prepared by Ultrafast High‐Temperature Sintering

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Product

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The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO₄ (M = Ce, U)

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO₄ (M = Ce, U)

High-Temperature Thermodynamics of Cerium Silicates, A-Ce₂Si₂O₇, and Ce_4.67(SiO₄)₃O