A first-principles lattice dynamical study of type-I, type-II, and type-VIII silicon clathrates
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- 作者：Payam Norouzzadeh ; Charles W. Myles
- 刊名：Journal of Materials Science
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：51
- 期：9
- 页码：4538-4548
- 全文大小：3,511 KB
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Charles W. Myles (2)
1. School of Electrical and Computer Engineering, Helmerich Advanced Technology Research Center, Oklahoma State University, 74106, Tulsa, OK, USA
2. Department of Physics, Texas Tech University, Lubbock, TX, 79409-1051, USA - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Materials Science
Characterization and Evaluation Materials
Polymer Sciences
Continuum Mechanics and Mechanics of Materials
Crystallography
Mechanics - 出版者：Springer Netherlands
- ISSN：1573-4803
文摘
The pristine crystalline type-I, type-II, and type-VIII silicon clathrates have been studied using state of the art first-principles calculations based on density functional theory and density functional perturbation theory. We apply quasi-harmonic approximation to study structural stability, the possibility of temperature or pressure-driven phase transitions, along with Grüneisen parameters, coefficients of thermal expansion and thermal conductivities to estimate the degree of phonon anharmonicity for selected silicon clathrates. It is shown that a pressure-driven phase transition between type-I and type-II silicon clathrates may occur, and a temperature-driven phase transition between type-I and type-VIII Si clathrates at high temperature is likely. We further show that the relatively high Grüneisen parameters (1.5, 1.65, and 1.29, respectively for Si46-I, Si136-II, Si46-VIII), the existence of negative regions in the thermal expansion coefficient curves and very low thermal conductivities all indicate that the phonon anharmonicity in these silicon clathrates is high.