Vacancy effect on the elastic constants of layer-structured nanomaterials

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dc.contributor.author Karakasidis, TE en
dc.contributor.author Charitidis, CA en
dc.date.accessioned 2014-03-01T01:32:23Z
dc.date.available 2014-03-01T01:32:23Z
dc.date.issued 2009 en
dc.identifier.issn 0167-8442 en
dc.identifier.uri https://dspace.lib.ntua.gr/xmlui/handle/123456789/20106
dc.subject Elastic constants en
dc.subject Grain boundaries en
dc.subject Mechanical properties en
dc.subject Molecular dynamics en
dc.subject Nanostructured materials en
dc.subject Vacancies en
dc.subject.classification Engineering, Mechanical en
dc.subject.classification Mechanics en
dc.subject.other Alternating layers en
dc.subject.other Atomistic simulations en
dc.subject.other Bulk value en
dc.subject.other Elastic properties en
dc.subject.other Experimental methods en
dc.subject.other External stress en
dc.subject.other Fabrication method en
dc.subject.other High angle grain boundaries en
dc.subject.other Homogeneous deformation en
dc.subject.other Layer width en
dc.subject.other Lennard-Jones potential en
dc.subject.other Model system en
dc.subject.other Multi-scale modelling en
dc.subject.other Nano-materials en
dc.subject.other System energy en
dc.subject.other Vacancy effects en
dc.subject.other Elasticity en
dc.subject.other Grain boundaries en
dc.subject.other Grain size and shape en
dc.subject.other Mechanical properties en
dc.subject.other Metal analysis en
dc.subject.other Molecular dynamics en
dc.subject.other Nanocrystallites en
dc.subject.other Nanostructured materials en
dc.subject.other Systems engineering en
dc.subject.other Vacancies en
dc.subject.other Vibrations (mechanical) en
dc.subject.other Elastic constants en
dc.title Vacancy effect on the elastic constants of layer-structured nanomaterials en
heal.type journalArticle en
heal.identifier.primary 10.1016/j.tafmec.2009.05.007 en
heal.identifier.secondary http://dx.doi.org/10.1016/j.tafmec.2009.05.007 en
heal.language English en
heal.publicationDate 2009 en
heal.abstract Layer-structured nanomaterials where alternating layers of nanocrystallites meet along high angle grain boundaries constitute a special category of nanomaterials. In the present study we investigated the effect of the presence of a vacancy on the elastic constants of such materials by the use of atomistic simulation methods. The calculations were performed on a model system where atoms interact via a Lennard-Jones potential and the elastic constants were obtained in the frame of homogeneous deformations, for nano-crystallite layer widths ranging from 2.24 up to 37.12 nm. The results show that the favoured position of the vacancy is located in the GB core. The state of relaxation of the structure is an important factor that affects the obtained results. in both the unrelaxed and relaxed structures results converge to a given value after the 5th (3 10) layer. This value seems to depend on the size of the nanocrystallite L and approaches the bulk value above a given size L. It is also concluded that in the case of a relaxed system there is a smoother variation of the system energy and elastic constant as a function of the distance of the vacancy from the GB plane when the size L increases. The way that external stresses are applied on the system affects the values of the obtained elastic properties, with the elastic constants related to the characteristic directions of the grain boundary being the most affected ones. These findings are of particular interest for fabrication methods of nanostructured materials, experimental methods for the measurement of their elastic properties as well as multiscale modelling schemes. (C) 2009 Elsevier Ltd. All rights reserved. en
heal.publisher ELSEVIER SCIENCE BV en
heal.journalName Theoretical and Applied Fracture Mechanics en
dc.identifier.doi 10.1016/j.tafmec.2009.05.007 en
dc.identifier.isi ISI:000268384200007 en
dc.identifier.volume 51 en
dc.identifier.issue 3 en
dc.identifier.spage 195 en
dc.identifier.epage 201 en

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