Accommodation, accumulation, and migration of defects in Ti3SiC2 and Ti3AlC2 MAX phases

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dc.contributor.authorMiddleburgh, SCen_AU
dc.contributor.authorLumpkin, GRen_AU
dc.contributor.authorRiley, Den_AU
dc.date.accessioned2015-12-28T01:38:44Zen_AU
dc.date.available2015-12-28T01:38:44Zen_AU
dc.date.issued2013-10-10en_AU
dc.date.statistics2015-10-09en_AU
dc.description.abstractWe have determined the energetics of defect formation and migration in Mn+1AXn phases with M = Ti, A = Si or Al, X = C, and n = 3 using density functional theory calculations. In the Ti3SiC2 structure, the resulting Frenkel defect formation energies are 6.5 eV for Ti, 2.6 eV for Si, and 2.9 eV for C. All three interstitial species reside within the Si layer of the structure, the C interstitial in particular is coordinated to three Si atoms in a triangular configuration (C–Si = 1.889 Å) and to two apical Ti atoms (C–Ti = 2.057 Å). This carbon–metal bonding is typical of the bonding in the SiC and TiC binary carbides. Antisite defects were also considered, giving formation energies of 4.1 eV for Ti–Si, 17.3 eV for Ti–C, and 6.1 eV for Si–C. Broadly similar behavior was found for Frenkel and antisite defect energies in the Ti3AlC2 structure, with interstitial atoms preferentially lying in the analogous Al layer. Although the population of residual defects in both structures is expected to be dominated by C interstitials, the defect migration and Frenkel recombination mechanism in Ti3AlC2 is different and the energy is lower compared with the Ti3SiC2 structure. This effect, together with the observation of a stable C interstitial defect coordinated by three silicon species and two titanium species in Ti3SiC2, will have important implications for radiation damage response in these materials. © 2013, Commonwealth of Australia.en_AU
dc.identifier.citationMiddleburgh, S. C., Lumpkin, G. R., & Riley, D. (2013). Accommodation, accumulation, and migration of defects in Ti3SiC2 and Ti3AlC2 MAX phases. Journal of the American Ceramic Society, 96(10), 3196-3201. doi:10.1111/jace.12537en_AU
dc.identifier.govdoc6162en_AU
dc.identifier.issn0002-7820en_AU
dc.identifier.issue10en_AU
dc.identifier.journaltitleJournal of the American Ceramic Societyen_AU
dc.identifier.pagination3196-3201en_AU
dc.identifier.urihttp://dx.doi.org/10.1111/jace.12537en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/6483en_AU
dc.identifier.volume96en_AU
dc.language.isoenen_AU
dc.publisherJohn Wiley and Sonsen_AU
dc.subjectDensity functional methoden_AU
dc.subjectBondingen_AU
dc.subjectInterstitialsen_AU
dc.subjectSiliconen_AU
dc.subjectTitaniumen_AU
dc.subjectIrradiationen_AU
dc.titleAccommodation, accumulation, and migration of defects in Ti3SiC2 and Ti3AlC2 MAX phasesen_AU
dc.typeJournal Articleen_AU
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