The Quasicontinuum Method Revisited
Center for Atomic Scale Materials Physics (CAMP) and
Department of Physics, Building 307, Technical University of Denmark,
DK-2800 Lyngby, Denmark
Abstract
The Quasicontinuum method for coupling of atomistic and finite-element
simulations is discussed. We focus on practical aspects of producing a
simple and efficient implementation of the method. We discuss an
alternative way of calculating energies and forces in the regions
where the atomistic and finite-element descriptions meet. We also
present a systematic and robust way for carrying out the necessary
triangulation of the finite-element region. The efficiency of the
approach is briefly demonstrated by studies of cross slip of screw
dislocations and jog mobility in Copper.
Published in SIMU Newsletter, Issue 4, p. 119 (2002).
The SIMU Newsletter is an online newsletter, available as a PDF file
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The individual articles are also available, including
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Last modified: 22 March 2002.
Jakob Schiøtz,
schiotz@fysik.dtu.dk