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

作者：Li, Xiao-qing^*; Zhao, Ji-jun; Xu, Jing-cheng

来源：Frontiers of Physics, 2012, 7(3): 360-365.

DOI：10.1007/s11467-011-0193-0

• Fe-Cr alloys
• mechanical properties
• lattice constant
• magnetic moment

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 Fe1-x Cr (x) (0a (c) 1/2 center dot a (c) 1/20.156) 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.

• 出版日期2012-6
• 单位大连理工大学