Thermodynamics of type-I and type-II Si clathrates at zero pressure: Monte Carlo simulations

dc.creatorMiranda, CR
dc.creatorAntonelli, A
dc.date2006
dc.dateOCT
dc.date2014-11-20T07:42:48Z
dc.date2015-11-26T17:17:49Z
dc.date2014-11-20T07:42:48Z
dc.date2015-11-26T17:17:49Z
dc.date.accessioned2018-03-29T00:05:39Z
dc.date.available2018-03-29T00:05:39Z
dc.identifierPhysical Review B. American Physical Soc, v. 74, n. 15, 2006.
dc.identifier1098-0121
dc.identifierWOS:000241723600007
dc.identifier10.1103/PhysRevB.74.153203
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/58156
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/58156
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/58156
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1282538
dc.descriptionWe have investigated the thermodynamic and structural properties of types I and II silicon clathrates through Monte Carlo simulations. Using efficient methods to determine free energies, we studied the stable and metastable relations between the various phases of Si, namely, crystalline, liquid, amorphous, and the two types of clathrates, at zero pressure. We determined the melting point of Si-46 (type I) and Si-34 (type II) clathrate structures to be at 1482 +/- 25 and 1522 +/- 25 K, respectively. Our result for the melting point of Si-34 is in good agreement with the experimental value of 1473 K. Our results also indicate that both clathrate forms are more stable than amorphous silicon for any temperature up to their melting point.
dc.description74
dc.description15
dc.languageen
dc.publisherAmerican Physical Soc
dc.publisherCollege Pk
dc.publisherEUA
dc.relationPhysical Review B
dc.relationPhys. Rev. B
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectDensity Framework Form
dc.subjectFree-energy
dc.subjectCrystalline Silicon
dc.subjectDisordered Phases
dc.subjectBand-gap
dc.subjectGe
dc.titleThermodynamics of type-I and type-II Si clathrates at zero pressure: Monte Carlo simulations
dc.typeArtículos de revistas


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