Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory

2004/08/11 by Robert D. Boyer, Ju Li, Shigenobu Ogata +1 · 1 citation
Earth and Planetary Sciences · Materials Science · #Boron and Carbon Nanomaterials Research #High-pressure geophysics and materials #Microstructure and mechanical properties

paper · doi:10.1088/0965-0393/12/5/017

openalex publication_date 2004/08/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

Abstract

Multiplane 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.

Citations

• Interatomic potentials from first-principles calculations: the force-matching method
• Modified embedded-atom potentials for cubic materials and impurities
• Special points for Brillouin-zone integrations
• Ab initiomolecular dynamics for liquid metals
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Intrinsic stacking faults in body-centred cubic crystals
• Self-Consistent Equations Including Exchange and Correlation Effects
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
• Ideal Pure Shear Strength of Aluminum and Copper

Cited by

• Metalloid [wikipedia]