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Interface Conditions for Coupled Atomistic and Continuum Models of Solids for Dynamics Problems at Finite Temperature

Published online by Cambridge University Press:  26 February 2011

Xiantao Li  and
Weinan E
Xiantao Li
Affiliation:
[email protected], Penn State University, Mathematics, 219C McAllister Building, University Park, PA 16802United States
Weinan E
Affiliation:
[email protected], Princeton University, Mathematics, Washington Street, Princeton, NJ, 08544, United States
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Abstract

We will present a general formalism for deriving boundary conditions for molecular dynamics simulations of crystalline solids in the context of atomistic/continuum coupling. These boundary conditions are modeled by generalized Langevin equations, derived from Mori-Zwanzig's formalism. Such boundary conditions are useful in suppressing phonon reflections, and maintaining the system temperature.

Keywords

crystallographic structuredefectsmicrostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 978: Symposium GG – Multiscale Modeling of Materials , 2006 , 0978-GG06-02
Copyright
Copyright © Materials Research Society 2007

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