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Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy

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Published 20 May 2004 • 2004 IOP Publishing Ltd
, , Citation Xiang-Yang Liu et al 2004 Modelling Simul. Mater. Sci. Eng. 12 665 DOI 10.1088/0965-0393/12/4/007

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Author affiliations

1 Computational Nanoscience Group, Motorola, Inc., Los Alamos, NM 87545, USA

2 Department of Physics, University of Udine, I-33100 Udine, Italy

3 Department of Chemical and Materials Engineering, Arizona State University, Tempe, AZ 85287-6006, USA

4 Present address: Focus Center-New York, Rensselaer: Interconnections for Gigascale Integration, Rensselaer Polytechnic Institute, Troy, New York 12180-3590, USA.

5 Also at: Unità INFM/SISSA, I-34014 Trieste, Italy.

Dates

  1. Received 3 February 2003
  2. Published

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0965-0393/12/4/665

Abstract

A new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, we found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).

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10.1088/0965-0393/12/4/007