The cohesive energy of Fe as a function of structure, strain and magnetic state has been computed using the full potential linearized augmented-plane-wave method within the framework of density functional theory and the generalized gradient approximation. Calculations corresponding to uniaxial stress in the <100> direction reveal that the ideal tensile strength of bcc Fe is about 14.2GPa and is determined by instability with respect to transformation into an unstable ferromagnetic fcc structure. The low-energy fcc phase is a modulatedantiferromagnetic fcc structure that is connected to the bcc phase via a first-order magnetic transformation and does not compromise its ideal strength.
Philosophical Magazine Letters
Volume 82, 2002 - Issue 3
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