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Quasiharmonic vibrational properties of tinisn from ab initio phonons

Title
Quasiharmonic vibrational properties of tinisn from ab initio phonons
Authors
Wee D.Kozinsky B.Pavan B.Fornari M.
Ewha Authors
위대현
SCOPUS Author ID
위대현scopus
Issue Date
2012
Journal Title
Journal of Electronic Materials
ISSN
0361-5235JCR Link
Citation
Journal of Electronic Materials vol. 41, no. 6, pp. 977 - 983
Indexed
SCI; SCIE; SCOPUS WOS scopus
Document Type
Article
Abstract
We report an ab initio study of vibrational and thermodynamic properties of TiNiSn, a half-Heusler alloy that has been investigated in the context of thermoelectrics, based on density functional theory and density functional perturbation theory. The quasiharmonic approximation, where the Helmholtz free energy obtained from phonons of multiple strained structures is fitted to a model equation of state, is employed to estimate thermodynamic properties. Good quantitative correspondence is achieved between experimental observations and our theoretical calculation for various thermodynamic quantities: lattice parameter, thermal expansion coefficient, and heat capacity. Estimates of lattice thermal conductivity are also provided by using a semianalytic model previously proposed in the literature. Though this yields good qualitative agreement, a more accurate ab initio approach that explicitly includes anharmonic interactions between atoms should be employed for quantitative predictions of thermal conductivity. © 2011 TMS.
DOI
10.1007/s11664-011-1833-4
Appears in Collections:
공과대학 > 환경공학과 > Journal papers
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