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dc.contributor.authorGatt, Ruben-
dc.contributor.authorZammit, Victor-
dc.contributor.authorCaruana, Christian-
dc.contributor.authorGrima, Joseph N.-
dc.identifier.citationGatt, R., Zammit, V., Caruana, C., & Grima, J. N. (2008). On the atomic level deformations in the auxetic zeolite natrolite. Physica Status Solidi (b), 245(3), 502-510.en_GB
dc.descriptionThe support of MCST through theirnNational RTDI funding programme is gratefully acknowledged.en_GB
dc.description.abstractAuxetics (i.e. systems with negative Poisson's ratios) exhibit the unexpected feature of becoming fatter when stretched and narrower when compressed. A particular class of materials which has attracted significant attention in recent years in view of its potential for auxeticity is that of zeolites, in particular, the zeolite NAT where auxeticity has now been experimentally measured. Here we use molecular modelling to accurately reproduce through force-field based simulations the experimentally measured negative Poisson's ratios in NAT. We also simulate and measure the atomic level deformations that result when NAT is mechanically deformed and use these to evaluate whether existing models can be used to explain the negative Poisson's ratios in natrolite. In particular we show that existing 2D models involving ‘rotating semi-rigid quadrilaterals' can explain some aspects of the behaviour of NAT and make suggestions how such models can be improved so as to provide a better description of NAT in the auxetic (001) plane.en_GB
dc.subjectDeformations (Mechanics)en_GB
dc.subjectMolecules -- Modelsen_GB
dc.titleOn the atomic level deformations in the auxetic zeolite natroliteen_GB
dc.rights.holderThe copyright of this work belongs to the author(s)/publisher. The rights of this work are as defined by the appropriate Copyright Legislation or as modified by any successive legislation. Users may access this work and can make use of the information contained in accordance with the Copyright Legislation provided that the author must be properly acknowledged. Further distribution or reproduction in any format is prohibited without the prior permission of the copyright holder.en_GB
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Scholarly Works - FacSciMet

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