Ab initio phonon dispersion curves used to check experimentally determined elastic constants of the MAX phase Ti3SiC2

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dc.contributor.authorKirstein, Oen_AU
dc.contributor.authorZhang, JFen_AU
dc.contributor.authorKisi, EHen_AU
dc.contributor.authorRiley, DPen_AU
dc.date.accessioned2012-02-21T23:55:20Zen_AU
dc.date.available2012-02-21T23:55:20Zen_AU
dc.date.issued2011-07-04en_AU
dc.date.statistics2012-02-21en_AU
dc.description.abstractThe ternary carbide Ti3SiC2 is the archetype of MAX phases. To date, MAX phases have proven difficult to synthesize as sufficiently large single crystals from which single crystal elastic constants might be obtained. Therefore, the elastic properties not only of Ti3SiC2 but other MAX phases are extensively studied by ab initio methods. Recently single crystal elastic constants were experimentally determined for the first time using neutron diffraction. The experiment revealed extreme shear stiffness which is not only quite rare in hexagonal materials but also strongly contradicts the predictions of all published MAX phase elastic constants from ab initio calculations. In the present paper we would like to show that such shear stiffness can possibly be supported by ab initio calculations and the calculated phonon dispersion along high symmetry directions.© 2011, Trans Tech Publicationsen_AU
dc.identifier.booktitleStructural Integrity and Failure, Advanced Materials Researchen_AU
dc.identifier.citationKirstein, O., Zhang, J. F., Kisi, E. H., Riley, D. F. (2011). Ab initio phonon dispersion curves used to check experimentally determined elastic constants of the MAX phase Ti3SiC2. Paper presented to the International Conference on Structural Integrity and Failure (SIF2010), 4th - 7th July 2010. University of Auckland, Auckland, New Zealand. In G. Ferguson, A. Thambyah, M. A. Hodgson and K. Wade (Eds), Structural Integrity and Failure, Advanced Materials Research, 275, 135-138. doi:10.4028/www.scientific.net/amr.275.135en_AU
dc.identifier.conferenceenddate7 July 2010en_AU
dc.identifier.conferencenameInternational Conference on Structural Integrity and Failure (SIF2010)en_AU
dc.identifier.conferenceplaceAuckland, New Zealanden_AU
dc.identifier.conferencestartdate4 July 2010en_AU
dc.identifier.editorsG. Ferguson, A. Thambyah, M. A. Hodgson and K. Wadeen_AU
dc.identifier.govdoc3891en_AU
dc.identifier.isbn978-3-03785-176-0en_AU
dc.identifier.issn1022-6680en_AU
dc.identifier.journaltitleAdvanced Materials Researchen_AU
dc.identifier.pagination135-138en_AU
dc.identifier.urihttp://dx.doi.org/10.4028/www.scientific.net/AMR.275.135en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/4056en_AU
dc.identifier.volume275en_AU
dc.language.isoenen_AU
dc.publisherTrans. Tech Publication Inc.en_AU
dc.relation.ispartofseriesAdvanced Materials Research;275en_AU
dc.subjectPhotonsen_AU
dc.subjectPhase studiesen_AU
dc.subjectElasticityen_AU
dc.subjectCrystalsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectDispersionsen_AU
dc.titleAb initio phonon dispersion curves used to check experimentally determined elastic constants of the MAX phase Ti3SiC2en_AU
dc.typeConference Paperen_AU
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