First-principles calculations of structural and thermodynamic properties of Y 3Al5O12 |
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| Authors: | Zuocai Huang Jing Feng Wei Pan |
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| Institution: | aState Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;bKey Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, and Key Lab of Advanced Materials of Yunnan Province, Kunming University of Science and Technology Kunming 650093, China |
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| Abstract: | The pseudo-potential plane-wave method using the generalized gradient approximation (GGA) within the framework of the density functional theory is applied to study the structural and thermodynamic properties of Y 3Al5O12. The lattice constants and bulk modulus are calculated. They keep in good agreement with other theoretical data and experimental results. The quasi-harmonic Debye model, in which the phononic effects are considered, is applied to the study of the thermodynamic properties. The temperature effect on the structural parameters, bulk modulus, thermal expansion coefficient, specific heats and Debye temperatures in the whole range from 0 to 20 GPa and temperature range from 0 to 1500 K. |
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| Keywords: | A Y 3Al5O12 D Thermodynamic properties D Quasi-harmonic Debye model E Density function theory (DFT) |
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