Effect of Guest Atom Composition on the Structural and Vibrational Properties of the Type II Clathrate-Based Materials AxSi136, AxGe136 and AxSn136 (A = Na, K, Rb, Cs; 0 ≤ x ≤ 24)

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dc.creatorXue, Dong (TTU)
dc.creatorMyles, Charles W. (TTU)
dc.creatorHiggins, Craig (TTU)
dc.date.accessioned2023-01-31T17:33:51Z
dc.date.available2023-01-31T17:33:51Z
dc.date.issued2016
dc.description© 2016 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).en_US
dc.description.abstractType II clathrates are interesting due to their potential thermoelectric applications. Powdered X-ray diffraction (XRD) data and density functional calculations for NaxSi136 found a lattice contraction as x increases for 0 < x < 8 and an expansion as x increases for x > 8. This is explained by XRD data that shows that as x increases, the Si28 cages are filled first for x < 8 and the Si20 cages are then filled for x > 8. Motivated by this work, here we report the results of first-principles calculations of the structural and vibrational properties of the Type II clathrate compounds AxSi136, AxGe136, and AxSn136. We present results for the variation of the lattice constants, bulk moduli, and other structural parameters with x. These are contrasted for the Si, Ge, and Sn compounds and for guests A = Na, K, Rb, and Cs. We also present calculated results of phonon dispersion relations for Na4Si136, Na4Ge136, and Na4Sn136 and we compare these for the three materials. Finally, we present calculated results for the elastic constants in NaxSi136, NaxGe136, and NaxSn136 for x = 4 and 8. These are compared for the three hosts, as well as for the two compositions.en_US
dc.identifier.citationXue D, Myles CW, Higgins C. Effect of Guest Atom Composition on the Structural and Vibrational Properties of the Type II Clathrate-Based Materials AxSi136, AxGe136 and AxSn136 (A = Na, K, Rb, Cs; 0 ≤ x ≤ 24). Materials. 2016; 9(8):691. https://doi.org/10.3390/ma9080691en_US
dc.identifier.urihttps://doi.org/10.3390/ma9080691
dc.identifier.urihttps://hdl.handle.net/2346/90498
dc.language.isoengen_US
dc.subjectClathratesen_US
dc.subjectType II-Structureen_US
dc.subjectGuestsen_US
dc.subjectAlkali Atomsen_US
dc.subjectGroup 14en_US
dc.subjectFirst Principles Theoryen_US
dc.subjectVienna ab-initio Simulation Package (VASP)en_US
dc.subjectPhononen_US
dc.subjectElastic Constantsen_US
dc.titleEffect of Guest Atom Composition on the Structural and Vibrational Properties of the Type II Clathrate-Based Materials AxSi136, AxGe136 and AxSn136 (A = Na, K, Rb, Cs; 0 ≤ x ≤ 24)en_US
dc.typeArticleen_US

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