Elastic and thermal parameters of lanthanide-orthophosphate (LnPO4) ceramics from atomistic simulations

Ji, Yaqi; Marks, Nigel A.; Bosbach, Dirk; Kowalski, Piotr M.

doi:10.1016/j.jeurceramsoc.2019.05.038

Cited by 7 publications

(3 citation statements)

References 53 publications

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“…The first term on the right hand side, W 0 , is the energy needed to incorporate a solute cation into a solvent host matrix, and is estimated as the elastic energy associated with the stress and strain resulting from the mismatch in sizes of solute and solvent cations 13 , 48 . Because Young’s modulus of NiOOH is unknown, we computed it for β -NiOOH using the standard stress-strain relationship within the Voigt-Reuss-Hill approximation, as applied in previous studies 57 . The obtained value is 104.2 GPa.…”

Section: Resultsmentioning

confidence: 99%

Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Tesch

Eslamibidgoli

et al. 2023

Nat Commun

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Doping with Fe boosts the electrocatalytic performance of NiOOH for the oxygen evolution reaction (OER). To understand this effect, we have employed state-of-the-art electronic structure calculations and thermodynamic modeling. Our study reveals that at low concentrations Fe exists in a low-spin state. Only this spin state explains the large solubility limit of Fe and similarity of Fe-O and Ni-O bond lengths measured in the Fe-doped NiOOH phase. The low-spin state renders the surface Fe sites highly active for the OER. The low-to-high spin transition at the Fe concentration of ~ 25% is consistent with the experimentally determined solubility limit of Fe in NiOOH. The thermodynamic overpotentials computed for doped and pure materials, η = 0.42 V and 0.77 V, agree well with the measured values. Our results indicate a key role of the low-spin state of Fe for the OER activity of Fe-doped NiOOH electrocatalysts.

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Section: Resultsmentioning

confidence: 99%

Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Tesch

Eslamibidgoli

et al. 2023

Nat Commun

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“…In the follow-up studies of lanthanide phosphate we computed heat capacities for series of these compounds and explained the quasirandom-like behavior of heat capacity along lanthanide series by the lanthanide cation-dependent contribution from thermal excitation of 4f electrons (Schottky effect, Kowalski et al, 2015Kowalski et al, , 2017bJi et al, 2017a). Ji et al (2019b) computed thermal conductivity for series of lanthanide phosphates and were able to derive accurate information on phonon mean free path in these systems. These studies demonstrate that with appropriate computational setup, accurate information on various physical parameters can be delivered by atomistic simulations and materials effectively screened for desired physical characteristics.…”

Section: Elastic Thermodynamic and Thermal Conductivity Parametersmentioning

confidence: 99%

Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors

Kowalski

Cheong

2021

Front. Energy Res.

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LixFePO4 orthophosphates and fluorite- and pyrochlore-type zirconate materials are widely considered as functional compounds in energy storage devices, either as electrode or solid state electrolyte. These ceramic materials show enhanced cation exchange and anion conductivity properties that makes them attractive for various energy applications. In this contribution we discuss thermodynamic properties of LixFePO4 and yttria-stabilized zirconia compounds, including formation enthalpies, stability, and solubility limits. We found that at ambient conditions LixFePO4 has a large miscibility gap, which is consistent with existing experimental evidence. We show that cubic zirconia becomes stabilized with Y content of ~8%, which is in line with experimental observations. The computed activation energy of 0.92eV and ionic conductivity for oxygen diffusion in yttria-stabilized zirconia are also in line with the measured data, which shows that atomistic modeling can be applied for accurate prediction of key materials properties. We discuss these results with the existing simulation-based data on these materials produced by our group over the last decade. Last, but not least, we discuss similarities of the considered compounds in considering them as materials for energy storage and radiation damage resistant matrices for immobilization of radionuclides.

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“…Relevant studies have confirmed that REPO4 (YPO4, YbPO4, LuPO4, ErPO4, ScPO4) possesses excellent high-temperature phase stability and resistance to CMAS [28][29][30][31][32][33]. However, the relatively high thermal conductivity (9.50-12.02 W•m -1 K -1 at room temperature) is still a notable disadvantage of single-component REPO4 for their T/EBCs applications [23,28,[34][35][36].…”

Section: Introductionmentioning

confidence: 99%

Xenotime-type high-entropy (Dy_1/7Ho_1/7Er_1/7Tm_1/7Yb_1/7Lu_1/7Y_1/7)PO₄: A promising thermal/environmental barrier coating material for SiC_f/SiC ceramic matrix composites

Zhang¹,

Duan²,

Xie³

et al. 2023

Journal of Advanced Ceramics

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Rare-earth phosphates (REPO4) are regarded as one of the promising thermal/environmental barrier coating (T/EBC) materials for SiCf/SiC ceramic matrix composites (SiC-CMCs) owing to their excellent resistance to water vapor and CaO-MgO-Al2O3-SiO2 (CMAS). Nevertheless, relatively high thermal conductivity of REPO4 becomes the bottleneck for their practical application. In this work, novel xenotime-type high entropy (Dy1/7Ho1/7 Er1/7Tm1/7Yb1/7Lu1/7Y1/7)PO4 (HE (7RE1/7)PO4) has been designed and synthesized for the first time to solve this issue. HE (7RE1/7)PO4 with a homogeneous rare-earth element distribution exhibits high thermal stability up to 1750 °C and good chemical compatibility with SiO2 up to 1400 °C. In addition, the thermal expansion coefficient (TEC) of HE (7RE1/7)PO4(5.96 × 10 -6 /°C at room temperature to 900 °C) is close to that of SiC-CMCs. What's more, the thermal conductivity of HE (7RE1/7)PO4 (from 4.38 W•m -1 K -1 at 100 °C to 2.25 W•m -1 K -1 at 1300 °C) is significantly decreased compared to those of single-component REPO4 with the minimum value ranging from 9.90 to 4.76 W•m -1 •K -1 . These results suggest that HE (7RE1/7)PO4 has the potential to be applied as T/EBC material for SiC-CMCs in the future.

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Elastic and thermal parameters of lanthanide-orthophosphate (LnPO4) ceramics from atomistic simulations

Cited by 7 publications

References 53 publications

Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors

Xenotime-type high-entropy (Dy_1/7Ho_1/7Er_1/7Tm_1/7Yb_1/7Lu_1/7Y_1/7)PO₄: A promising thermal/environmental barrier coating material for SiC_f/SiC ceramic matrix composites

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Elastic and thermal parameters of lanthanide-orthophosphate (LnPO4) ceramics from atomistic simulations

Cited by 7 publications

References 53 publications

Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors

Xenotime-type high-entropy (Dy1/7Ho1/7Er1/7Tm1/7Yb1/7Lu1/7Y1/7)PO4: A promising thermal/environmental barrier coating material for SiCf/SiC ceramic matrix composites

Contact Info

Product

Resources

About

Xenotime-type high-entropy (Dy_1/7Ho_1/7Er_1/7Tm_1/7Yb_1/7Lu_1/7Y_1/7)PO₄: A promising thermal/environmental barrier coating material for SiC_f/SiC ceramic matrix composites