## Ideal strength of ferromagnetic Fe-based alloys from first-principles theory    [PDF]

Xiaoqing Li, Stephan Schönecker, Jijun Zhao, Börje Johansson, Levente Vitos
The all-electron exact muffin-tin orbitals method in combination with the coherent-potential approximation has been employed to investigate the ideal tensile strengths of bcc ferromagnetic Fe and Fe$_{1-x}M_{x}$ (\emph{M}=Cr, Ni, Al, Co, Mn, and V) random alloys in the $[001]$ direction. The present ideal strength is calculated to be 11.0 GPa for pure bcc Fe, in good agreement with the available theoretical data. For the Fe-based alloys, we predict that Co, Cr and V increase the ideal tensile strength, while Ni and Al decrease it. Manganese yields a non-monotonous alloying behavior. We show that the limited use of the previously established ideal tensile strengths model based on structural energy differences in the case of Fe-bases alloys is attributed to the effect of magnetism.
View original: http://arxiv.org/abs/1304.5129