An Analysis of the Quasi-Nonlocal Quasicontinuum Approximation of the Embedded Atom Model

2010/08/21 by Li, Xingjie Helen, Luskin, Mitchell
#65Z05 #70C20 #FOS: Mathematics #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Numerical Analysis (math.NA)

paper · doi:10.48550/arxiv.1008.3628

Abstract

The quasi-nonlocal quasicontinuum method (QNL) is a consistent hybrid coupling method for atomistic and continuum models. Embedded atom models are empirical many-body potentials that are widely used for FCC metals such as copper and aluminum. In this paper, we consider the QNL method for EAM potentials, and we give a stability and error analysis for a chain with next-nearest neighbor interactions. We identify conditions for the pair potential, electron density function, and embedding function so that the lattice stability of the atomistic and the EAM-QNL models are asymptotically equal.

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