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

Xiang Yang Liu; Furio Ercolessi; James Adams

doi:10.1088/0965-0393/12/4/007

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

Xiang Yang Liu, Furio Ercolessi, James Adams

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

154 Scopus citations

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).

Original language	English (US)
Pages (from-to)	665-670
Number of pages	6
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	12
Issue number	4
DOIs	https://doi.org/10.1088/0965-0393/12/4/007
State	Published - Jul 2004

ASJC Scopus subject areas

Modeling and Simulation
General Materials Science
Condensed Matter Physics
Mechanics of Materials
Computer Science Applications

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

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