Multiscale modeling in nanomaterials science

Karakasidis, TE; Charitidis, CA

dc.contributor.author	Karakasidis, TE	en
dc.contributor.author	Charitidis, CA	en
dc.date.accessioned	2014-03-01T01:26:43Z
dc.date.available	2014-03-01T01:26:43Z
dc.date.issued	2007	en
dc.identifier.issn	0928-4931	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18197
dc.subject	Finite elements method	en
dc.subject	Kinetic Monte Carlo	en
dc.subject	Molecular dynamics	en
dc.subject	Multiscale modeling	en
dc.subject	Nanomaterials	en
dc.subject	Nanoscience	en
dc.subject.classification	Materials Science, Multidisciplinary	en
dc.subject.other	Chemical vapor deposition	en
dc.subject.other	Electronic structure	en
dc.subject.other	Finite element method	en
dc.subject.other	Materials science	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Kinetic Monte Carlo	en
dc.subject.other	Multiscale modeling	en
dc.subject.other	Nanostructured materials	en
dc.title	Multiscale modeling in nanomaterials science	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.msec.2006.06.029	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.msec.2006.06.029	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	Nanoscience is an area with increasing interest both in the physicochemical phenomena involved and the potential applications such as silicon carbide films, carbon nanotubes, quantum dots, MEMS etc. These materials exhibit very interesting properties (electronic, optical, mechanical) at various length/time scales necessitating better insight. Modem fabrication techniques, such as CVD, also require better understanding in a wide range of length/time scales, in order to achieve better process control. Multiscale modeling is a new, fast developing and challenging scientific field with contributions from many scientific disciplines in an effort to assure materials simulation across length/time scales. In this paper we present a brief review of recent advances in multiscale materials modeling. First, a classification of existing simulation methods based on time and length scales is presented along with basic principles of the multiscale approach. More specifically, we focus on electronic structure calculations, classical atomistic simulation with molecular dynamics or monte carlo methods at the nano/micro scale, Kinetic Monte Carlo for larger system/time scales and finite elements for very large scales. Then, we present the hierarchical and the hybrid strategies of multiscale modeling to couple these methods. Finally, we deal with selected applications concerning thin film CVD deposition and mechanical behavior of carbon nanotubes and we conclude presenting an overview of future trends of multiscale modeling. (c) 2006 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Materials Science and Engineering C	en
dc.identifier.doi	10.1016/j.msec.2006.06.029	en
dc.identifier.isi	ISI:000249476800033	en
dc.identifier.volume	27	en
dc.identifier.issue	5-8 SPEC. ISS.	en
dc.identifier.spage	1082	en
dc.identifier.epage	1089	en