First-Principles Investigations on Structural, Phonon, and Thermodynamic Properties of Cubic $$\text {CeO}_{2}$$ CeO 2

Niu, Zhen-Wei; Chen, Yan; Zhang, Huai-Yong; Ji, Guang-Fu

doi:10.1007/s10765-014-1689-y

Cited by 4 publications

(4 citation statements)

References 43 publications

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“…[13] calculated the entropy, enthalpy, and Gibbs functions for bulk ceria at temperatures between 5 K and 400 K using the Perdew, Burke, and Ernzerhof parameterization revised for solids (PBEsol) and the simple Debye model [13]. The obtained Debye temperature (ΘD), 455 K [13], was in between the previously reported experimental data: 409 K [22], 480 K [17], and reported theoretical values of 481 K [23], 414.5-582.9 K [24]. Additionally, Klarbring et.…”

Section: Introductionsupporting

confidence: 65%

“…The total energies were computed for the 12 volumes, equilibrium at different elevated temperatures [7]. For elevated temperatures we used the lattice parameters determined in our previous work [7], which were in good agreement with earlier experimental [25,26] and theoretical data [24]. The plane-wave cutoff was set to 500 eV and the k-point mesh was 2 × 2 × 2 [53].…”

Section: A Bulk Free Energy Calculationsmentioning

confidence: 90%

“…al. [24] obtained the pressure and temperature dependences of the specific heat, Debye temperature, and the thermal expansion coefficient for cubic CeO2 from the Debye-Grüneisen model.…”

Section: Introductionmentioning

confidence: 99%

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Temperature dependence of (111) and (110) ceria surface energy

et al. 2023

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High temperature properties of ceria surfaces are important for many applications. Here we report the temperature dependences of surface energy for the ( 111) and (110) CeO2 obtained in the framework of the extended two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD). The method was used together with machinelearning potentials called moment tensor potentials (MTPs), which were fitted to the results of the ab initio MD calculations for ( 111) and (110) CeO2 at different temperatures. The parameters of MTPs training and fitting were tested and the optimal algorithm for the ceria systems was proposed. We found that the temperature increases from 0 K to 2100 K led to the decrease of the Helmholtz free energy of (111) CeO2 from 0.78 J/m 2 to 0.64 J/m 2 . The energy of (110) CeO2 dropped from 1.19 J/m 2 at 0 K to 0.92 J/m 2 at 1800 K. We show that it is important to take anharmonicity into account as simple consideration of volume expansion gives wrong temperature dependences of the surface energies.I.

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Section: Introductionsupporting

confidence: 65%

Section: A Bulk Free Energy Calculationsmentioning

confidence: 90%

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Temperature dependence of (111) and (110) ceria surface energy

et al. 2023

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“…Furthermore, limited density functional theory (DFT) studies focused recently on the high-temperature thermodynamic properties of CeO 2 . [22][23][24] These computational investigations utilized Hubbard-corrected DFT (DFT+U) within either the local-density approximation (LDA+U) or the generalized-gradient approximation (GGA+U) to correctly describe strong on-site Coulomb repulsion between localized Ce 4f electrons. Both GGA+U studies by Gopal and van de Walle 22 and Niu et al 24 utilized the standard parameterization of Perdew, Burke, and Ernzerhof 25 (PBE) to calculate the thermodynamic properties of CeO 2 .…”

Section: Introductionmentioning

confidence: 99%

A comprehensive assessment of the low-temperature thermal properties and thermodynamic functions of CeO2

Morrison

Wood

Weck

et al. 2019

The Journal of Chemical Physics

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Reported is an experimental and computational investigation of the low temperature heat capacity, thermodynamic functions, and thermal conductivity of stoichiometric, polycrystalline CeO 2. The experimentally measured heat capacity at T < 15 K provides an important correction to the historically accepted experimental values, and the low temperature thermal conductivity serves as the most comprehensive data set at T < 400 K available. Below 10 K, the heat capacity is observed to obey the Debye T 3 law, with a Debye temperature of ΘD = 455 K. The entropy, enthalpy, and Gibbs free energy functions are obtained from the experimental heat capacity and compared with predictions from Hubbard-corrected density functional perturbation theory calculations using the Perdew, Burke, and Ernzerhof parameterization revised for solids. The thermal conductivity is determined using the Maldonado continuous measurement technique, along with laser flash analysis, and analyzed according to the Klemens-Callaway model.

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Study of the thermodynamic properties of CeO2 from ab initio calculations: The effect of phonon-phonon interaction

Niu

Zhao-Yi

et al. 2015

The Journal of Chemical Physics

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The thermodynamic properties of CeO2 have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.

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First-Principles Investigations on Structural, Phonon, and Thermodynamic Properties of Cubic $$\text {CeO}_{2}$$ CeO 2

Cited by 4 publications

References 43 publications

Temperature dependence of (111) and (110) ceria surface energy

Temperature dependence of (111) and (110) ceria surface energy

A comprehensive assessment of the low-temperature thermal properties and thermodynamic functions of CeO2

Study of the thermodynamic properties of CeO2 from ab initio calculations: The effect of phonon-phonon interaction

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