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Coupling of Length Scales: Hybrid Molecular Dynamics and Finite Element Approach for Multiscale Nanodevice Simulations

Published online by Cambridge University Press:  21 March 2011

Elefterios Lidorikis
Affiliation:
Concurrent Computing Laboratory for Materials Simulations and Biological Computation & Visualization Center, Department of Physics & Astronomy and Department of Computer Science Louisiana State University, Baton Rouge, LA 70803, USA
Martina E. Bachlechner
Affiliation:
Concurrent Computing Laboratory for Materials Simulations and Biological Computation & Visualization Center, Department of Physics & Astronomy and Department of Computer Science Louisiana State University, Baton Rouge, LA 70803, USA
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations and Biological Computation & Visualization Center, Department of Physics & Astronomy and Department of Computer Science Louisiana State University, Baton Rouge, LA 70803, USA
George Z. Voyiadjis
Affiliation:
Advanced Computational Solid Mechanics Laboratory, Department of Civil and Environmental Engineering, Louisiana State University, Baton Rouge, LA 70803, USA
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulations and Biological Computation & Visualization Center, Department of Physics & Astronomy and Department of Computer Science Louisiana State University, Baton Rouge, LA 70803, USA
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations and Biological Computation & Visualization Center, Department of Physics & Astronomy and Department of Computer Science Louisiana State University, Baton Rouge, LA 70803, USA
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Abstract

A hybrid molecular-dynamics/finite-element simulation scheme is applied to describe multiscale phenomena in nanodevices. The quality of both static and dynamic coupling between atomistic and continuum regions is studied. The hybrid scheme is used for the Si/Si3N4 interface problem (static coupling), and for the projectile impact on Si problem (dynamic coupling). Excellent agreement is found between hybrid and full molecular dynamics simulation results in the static case, and no wave reflections are found at the atomistic/continuum hand-shake in the dynamic case. The hybrid scheme is thus validated a powerful and cost effective method for performing multiscale simulations of nanodevices.

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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Coupling of Length Scales: Hybrid Molecular Dynamics and Finite Element Approach for Multiscale Nanodevice Simulations
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