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Journal of Materials Science
Published in: Journal of Materials Science 9/2016

29-01-2016 | Original Paper

A first-principles lattice dynamical study of type-I, type-II, and type-VIII silicon clathrates

Authors: Payam Norouzzadeh, Charles W. Myles

Published in: Journal of Materials Science | Issue 9/2016

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Abstract

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.
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Footnotes
1
The Birch-Murnaghan equation of state for the energy E as a function of volume V reads E(V) = E 0 + 9/8(BV 0)[(V 0/V)2/3 − 1]2 {1 + [(4 − B′)/2][1 − (V 0/V)2/3]}. E, E 0 , V, V 0, B and B′ are the energy, minimum energy, the volume, volume at the minimum energy, the bulk modulus and its pressure derivative, respectively.
 
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Metadata
Title
A first-principles lattice dynamical study of type-I, type-II, and type-VIII silicon clathrates
Authors
Payam Norouzzadeh
Charles W. Myles
Publication date
29-01-2016
Publisher
Springer US
Published in
Journal of Materials Science / Issue 9/2016
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-016-9766-1

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