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Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Published online by Cambridge University Press:  16 June 2007

Emilio Silva ,
Clemens Först ,
Ju Li ,
Xi Lin ,
Ting Zhu  and
Sidney Yip
Emilio Silva
Affiliation:
Department of Civil and Environmental Engineering, MIT, USA.
Clemens Först
Affiliation:
Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, MIT, USA. [email protected]
Ju Li
Affiliation:
Department of Materials Science and Engineering, Ohio State University, USA.
Xi Lin
Affiliation:
Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, MIT, USA. [email protected]
Ting Zhu
Affiliation:
Department of Mechanical Engineering, Georgia Institute of Technology, USA.
Sidney Yip
Affiliation:
Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, MIT, USA. [email protected]
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Abstract

Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials and the electronic level where interactions are treated quantum mechanically. The former is generally sufficient for dealing with mechanical deformation at large strain, whereas the latter is necessary for treating chemical reactions or electronic transport. We will discuss simulations of defect nucleation using molecular dynamics, the study of water-silica reactions using a tight-binding approach, the design of a semiconductor-oxide interface using density functional theory, and the analysis of conjugated polymer in molecular actuation using Hartree-Fock calculations. The diversity of the problems discussed notwithstanding, our intent is to lay the groundwork for future problems in materials research, a few will be mentioned, where modelling at the electronic and atomistic scales are needed in an integrated fashion. It is in these problems that the full potential of multiscale modelling can be realized.

Keywords

Multiscale modelling and simulationfracturemolecular actuatorsemiconductor interface.
Type
Research Article
Information
ESAIM: Mathematical Modelling and Numerical Analysis , Volume 41 , Issue 2: Special issue on Molecular Modelling , March 2007 , pp. 427 - 445
Copyright
© EDP Sciences, SMAI, 2007

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