Shear stiffness in nanolaminar Ti3SiC2 challenges ab initio calculations

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dc.contributor.authorKisi, EHen_AU
dc.contributor.authorZhang, JFen_AU
dc.contributor.authorKirstein, Oen_AU
dc.contributor.authorRiley, DPen_AU
dc.contributor.authorStyles, MJen_AU
dc.contributor.authorParadowska, AMen_AU
dc.date.accessioned2010-05-11T00:55:03Zen_AU
dc.date.available2010-05-11T00:55:03Zen_AU
dc.date.issued2010-04-28en_AU
dc.date.statistics2010-04-28en_AU
dc.description.abstractNanolaminates such as the Mn + 1AXn (MAX) phases are a material class with ab initio derived elasticity tensors published for over 250 compounds. We have for the first time experimentally determined the full elasticity tensor of the archetype MAX phase, Ti3SiC2, using polycrystalline samples and in situ neutron diffraction. The experimental elastic constants show extreme shear stiffness, with c44 more than five times greater than expected for an isotropic material. Such shear stiffness is quite rare in hexagonal materials and strongly contradicts the predictions of all published MAX phase elastic constants derived from ab initio calculations. It is concluded that second order properties such as elastic moduli derived from ab initio calculations require careful experimental verification. The diffraction technique used currently provides the only method of verification for the elasticity tensor for the majority of new materials where single crystals are not available. © 2010, Institute of Physicsen_AU
dc.identifier.articlenumber162202en_AU
dc.identifier.citationKisi, E. H., Zhang, J. F., Kirstein, O., Riley, D. P., Styles, M. J., & Paradowska, A. M. (2010). Shear stiffness in nanolaminar Ti3SiC2 challenges ab initio calculations. Journal of Physics: Condensed Matter, 22(16), 5. doi:10.1088/0953-8984/22/16/162202en_AU
dc.identifier.govdoc1682en_AU
dc.identifier.issn0953-8984en_AU
dc.identifier.issue16en_AU
dc.identifier.journaltitleJournal of Physics: Condensed Matteren_AU
dc.identifier.pagination5en_AU
dc.identifier.urihttp://dx.doi.org/10.1088/0953-8984/22/16/162202en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1662en_AU
dc.identifier.volume22en_AU
dc.language.isoenen_AU
dc.publisherInstitute of Physicsen_AU
dc.subjectMonocrystalsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectElasticityen_AU
dc.subjectTensorsen_AU
dc.subjectFlexibilityen_AU
dc.subjectElectronic structureen_AU
dc.titleShear stiffness in nanolaminar Ti3SiC2 challenges ab initio calculationsen_AU
dc.typeJournal Articleen_AU
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