Please use this identifier to cite or link to this item: http://idr.nitk.ac.in/jspui/handle/123456789/13333
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dc.contributor.authorThomas, S.
dc.contributor.authorAjith, K.M.
dc.contributor.authorChandra, S.
dc.contributor.authorValsakumar, M.C.
dc.date.accessioned2020-03-31T08:45:38Z-
dc.date.available2020-03-31T08:45:38Z-
dc.date.issued2015
dc.identifier.citationJournal of Physics Condensed Matter, 2015, Vol.27, 31, pp.-en_US
dc.identifier.urihttp://idr.nitk.ac.in/jspui/handle/123456789/13333-
dc.description.abstractStructural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, ?h2?, shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration. 2015 IOP Publishing Ltd.en_US
dc.titleTemperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitrideen_US
dc.typeArticleen_US
Appears in Collections:1. Journal Articles

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