Title:
Modeling and Characterization of the Elastic Behavior of Interfaces in Nanostructured Materials: From an Atomistic Description to a Continuum Approach

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dc.contributor.advisor Qu, Jianmin
dc.contributor.author Dingreville, Remi en_US
dc.contributor.committeeMember McDowell, David L.
dc.contributor.committeeMember Elisa Riedo
dc.contributor.committeeMember Zhou, Min
dc.contributor.committeeMember Mo Li
dc.contributor.department Mechanical Engineering en_US
dc.date.accessioned 2008-02-07T18:18:32Z
dc.date.available 2008-02-07T18:18:32Z
dc.date.issued 2007-07-31 en_US
dc.description.abstract In this dissertation, an innovative approach combining continuum mechanics and atomistic simulations is exposed to develop a nanomechanics theory for modeling and predicting the macroscopic behavior of nanomaterials. This nanomechanics theory exhibits the simplicity of the continuum formulation while taking into account the discrete atomic structure and interaction near surfaces/interfaces. There are four primary objectives to this dissertation. First, theory of interfaces is revisited to better understand its behavior and effects on the overall behavior of nanostructures. Second, atomistic tools are provided in order to efficiently determine the properties of free surfaces and interfaces. Interface properties are reported in this work, with comparison to both theoretical and experimental characterizations of interfaces. Specifically, we report surface elastic properties of groups 10 11 transition metals as well as properties for low-CSL grain boundaries in copper. Third, we propose a continuum framework that casts the atomic level information into continuum quantities that can be used to analyze, model and simulate macroscopic behavior of nanostructured materials. In particular, we study the effects of surface free energy on the effective modulus of nano-particles, nanowires and nano-films as well as nanostructured crystalline materials and propose a general framework valid for any shape of nanostructural elements / nano-inclusions (integral forms) that characterizes the size-dependency of the elastic properties. This approach bridges the gap between discrete systems (atomic level interactions) and continuum mechanics. Finally this continuum outline is used to understand the effects of surfaces on the overall behavior of nano-size structural elements (particles, films, fibers, etc.) and nanostructured materials. More specifically we will discuss the impact of surface relaxation, surface elasticity and non-linearity of the underlying bulk on the properties nanostructured materials. en_US
dc.description.degree Ph.D. en_US
dc.identifier.uri http://hdl.handle.net/1853/19776
dc.publisher Georgia Institute of Technology en_US
dc.subject Interface theory en_US
dc.subject Atomistic calculations en_US
dc.subject Nanoscale materials en_US
dc.subject Grain boundaries en_US
dc.subject Continuum mechanics en_US
dc.subject.lcsh Nanostructured materials
dc.subject.lcsh Elasticity
dc.subject.lcsh Continuum mechanics
dc.subject.lcsh Molecular dynamics
dc.subject.lcsh Computer simulation
dc.subject.lcsh Microstructure
dc.title Modeling and Characterization of the Elastic Behavior of Interfaces in Nanostructured Materials: From an Atomistic Description to a Continuum Approach en_US
dc.type Text
dc.type.genre Dissertation
dspace.entity.type Publication
local.contributor.corporatename George W. Woodruff School of Mechanical Engineering
local.contributor.corporatename College of Engineering
relation.isOrgUnitOfPublication c01ff908-c25f-439b-bf10-a074ed886bb7
relation.isOrgUnitOfPublication 7c022d60-21d5-497c-b552-95e489a06569
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