Ab initio calculation of tensile strength in iron

Abstract

A tensile test in ferromagnetic iron for loading in [001] and [111] directions is simulated by ab initio electronic structure calculations using all-electron full-potential linearized augmented-plane-wave method within the generalized gradient approximation. The theoretical tensile strengths and Young's moduli of ferromagnetic iron are determined and compared with those of other materials. The magnetic and elastic behaviours of iron under uniaxial tensile loading are discussed in detail and compared with the results for isotropic tension (i.e. for negative hydrostatic pressure). Marked anisotropy of theoretical tensile strength in [001] and [111] direction is explained in terms of higher-symmetry structures present or absent along the deformation paths.

Acknowledgements

This research was supported by the Grant Agency of the Academy of Sciences of the Czech Republic (project IAA1041302), by the Grant Agency of the Czech Republic (project 202/03/1351), by the Research Project Z2041904 of the Academy of Sciences of the Czech Republic, and by the US Department of Energy, Basic Energy Sciences (grant DE-FG02-98ER45702). A part of this study has been performed in the framework of the COST project OC 523.90. The use of the computer facility at the MetaCenter of the Masaryk University, Brno, and at the Boston University Scientific Computing and Visualization Center is acknowledged.

Notes

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^a Gilman (1963).

^a The perpendicular dimensions of the sample were not relaxed during the calculations (no Poisson contraction allowed).

Additional information

Notes on contributors

M. Šob‖

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