First-principles calculations of mechanical and thermodynamic properties of YAlO3

Huang, Zuocai; Feng, Jing; Pan, Wei

doi:10.1016/j.commatsci.2011.05.028

Cited by 41 publications

(34 citation statements)

References 36 publications

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“…The shear modulus, bulk modulus, and Young's modulus of YAG, YAP, and YAM are summarized in Table , together with experimental data of YAG and computational data of YAP for comparison . The presently calculated elastic moduli of YAG and YAP are well consistent with those reported in references.…”

Section: Resultssupporting

confidence: 79%

Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y₃Al₅O₁₂, YAlO₃ and Y₄Al₂O₉

et al. 2012

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Combining Clarke's model with first‐principles calculation of average sound velocity, the minimum lattice thermal conductivities (κmin) of Y3Al5O12 (YAG), YAlO3 (YAP) and Y4Al2O9 (YAM) are predicted to be 1.59, 1.61, and 1.10 W·(m·K)−1, respectively. The weak Y–O polyhedra provide “weak zones” that scattering phonons and lead to the low κmin of ternary Y–Al–O compounds. In addition, the extremely low κmin of YAM is attributed to its higher levels of local disorder of crystal structure and weaker chemical bonding compared with those of YAG and YAP. Inspired by theoretical predictions, dense and phase‐pure YAM is synthesized and the experimental thermal conductivity is only 1.56 W·(m·K)−1at 1273 K. Finally, YAM is highlighted as a potential thermal barrier material for its low thermal conductivities at temperatures from 473 to 1273 K.

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Section: Resultssupporting

confidence: 79%

Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y₃Al₅O₁₂, YAlO₃ and Y₄Al₂O₉

et al. 2012

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“…The C v variations of CoCrFeNiTa x are consistent with the prediction of Dulong-Petit, Kepp and Debye Models. [59][60][61] For HEA systems entropy changes are usually dominant because of their rather small formation energies. In contrast to the small DE f values presented above, relatively large entropy contributions were noted in the CoCrFeNiTa x systems.…”

Section: Resultsmentioning

confidence: 99%

Effect of Ta addition on the structural, thermodynamic and mechanical properties of CoCrFeNi high entropy alloys

Zuo

Bao

et al. 2019

RSC Adv.

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“…It is worth mentioning that this model was successfully used to predict the thermodynamic properties of some materials 32–36 . According to the model, the thermodynamics properties of the Pnnm -CN have been discussed in the following.…”

Section: Resultsmentioning

confidence: 99%

First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure

Zhao

Zhang

et al. 2016

AIP Advances

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The elastic anisotropy and thermodynamic properties of the recently synthesized Pnnm-CN have been investigated using first-principles calculations under high temperature and high pressure. The calculated equilibrium crystal parameters and normalized volume dependence of the resulting pressure agree with available experimental and theoretical results. Within the considered pressure range of 0–90 GPa, the dependences of the bulk modulus, Young’s modulus, and shear modulus on the crystal orientation for Pnnm-CN have been systematically studied. The results show that the Pnnm-CN exhibits a well-pronounced elastic anisotropy. The incompressibility is largest along the c-axis. For tension or compression loading, the Pnnm-CN is stiffest along [001] and the most obedient along [100] direction. On the basis of the quasi-harmonic Debye model, we have explored the Debye temperature, heat capacity, thermal expansion coefficient, and Grüneisen parameters within the pressure range of 0–90 GPa and temperature range of 0–1600K.

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First-principles calculations of mechanical and thermodynamic properties of YAlO3

Cited by 41 publications

References 36 publications

Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y₃Al₅O₁₂, YAlO₃ and Y₄Al₂O₉

Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y₃Al₅O₁₂, YAlO₃ and Y₄Al₂O₉

Effect of Ta addition on the structural, thermodynamic and mechanical properties of CoCrFeNi high entropy alloys

First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure

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First-principles calculations of mechanical and thermodynamic properties of YAlO3

Cited by 41 publications

References 36 publications

Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y3Al5O12, YAlO3 and Y4Al2O9

Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y3Al5O12, YAlO3 and Y4Al2O9

Effect of Ta addition on the structural, thermodynamic and mechanical properties of CoCrFeNi high entropy alloys

First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure

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Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y₃Al₅O₁₂, YAlO₃ and Y₄Al₂O₉

Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y₃Al₅O₁₂, YAlO₃ and Y₄Al₂O₉