Lattice Stability for Atomistic Chains Modeled by Local Approximations of the Embedded Atom Method

Details Lattice Stability for Atomistic Chains Modeled by Local Approximations of the Embedded Atom Method Lattice Stability for Atomistic Chains Modeled by Local Approximations of the Embedded Atom Method

2011-08-23

arxiv.org/abs/1108.4473v1

Mathematics

Numerical Analysis

16 pages

Scientific paper

The accurate approximation of critical strains for lattice instability is a key criterion for predictive computational modeling of materials. In this paper, we present a comparison of the lattice stability for atomistic chains modeled by the embedded atom method (EAM) with their approximation by local Cauchy-Born models. We find that both the volume-based local model and the reconstruction-based local model can give O(1) errors for the critical strain since the embedding energy density is generally strictly convex. The critical strain predicted by the volume-based model is always larger than that predicted by the atomistic model, but the critical strain for reconstruction-based models can be either larger or smaller than that predicted by the atomistic model.

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