Mechanical properties of bcc Fe–Cr alloys by first-principles simulations

Abstract

The effect of chromium content on the fundamental mechanical properties of Fe–Cr alloys has been studied by first-principles calculations. Within a random solid solution model, the lattice constants and the elastic constants of ferromagnetic bcc Fe_1-xCr_x (0≤x≤0.156) alloys were calculated for different compositions. With addition of Cr content, the lattice parameters of Fe–Cr alloys are larger than that of pure Fe solid, and the corresponding Young’s modulus and shear modulus rise nonmonotonically with the increasing Cr content. All alloys (except 9.4 at% Cr) exhibit less ductile behavior compared with pure bcc Fe. For the Fe_1-xCr_x (0≤x≤0.156) alloys, the average magnetic moment per atom decreases linearly with the increasing Cr concentration.

Keywords

Fe–Cr alloys / mechanical properties / lattice constant / magnetic moment

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