Robert D Boyer et al 2004 Modelling Simul. Mater. Sci. Eng. 12 1017 doi:10.1088/0965-0393/12/5/017
Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory
Robert D Boyer1, Ju Li3, Shigenobu Ogata2,4,5 and Sidney Yip1,2,6
Show affiliationsMultiplane shear deformation behaviour in face-centred cubic metals, aluminium and copper, is studied and empirical many-body potential results are directly compared with ab initio electronic structure calculations. An analysis of stress–displacement, atomic relaxation, and gamma-surface for 
shear indicates that the potential for copper proposed by Mishin is able to capture the essential deformation behaviour. For aluminium the Mishin potential gives better results than the Ercolessi model in atomic relaxation and stress–displacement, although there remain details that neither are able to describe. Aluminium presents a greater challenge to empirical potential description because of the directional nature of its interatomic bonding.
- PACS
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81.40.Lm Deformation, plasticity, and creep
81.40.Jj Elasticity and anelasticity, stress-strain relations
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 5 (September 2004)
Received 21 April 2004
Published 9 August 2004
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Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory
Robert D Boyer et al 2004 Modelling Simul. Mater. Sci. Eng. 12 1017
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