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

• Published in: Frontiers of physics Vol. 7; no. 3; pp. 360 - 365
• Main Authors: Li, Xiao-qing, Zhao, Ji-jun, Xu, Jing-cheng
• Format: Journal Article
• Language: English
• Published: Heidelberg Higher Education Press 01.06.2012; SP Higher Education Press; Springer Nature B.V
• Subjects: Alloys; Astronomy; Astrophysics and Cosmology; Atomic; Chromium; Condensed Matter Physics; Elastic properties; Fe-Cr alloys; Ferromagnetism; Ferrous alloys; First principles; Iron; lattice constant; Lattice parameters; magnetic moment; Magnetic moments; Mechanical properties; Modulus of elasticity; Molecular; Optical and Plasma Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Research Article; Shear modulus; Solid solutions; Fe-Cr alloys; magnetic moment; lattice constant; mechanical properties
• ISSN: 2095-0462; 2095-0470
• DOI: 10.1007/s11467-011-0193-0

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- x Cr 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- x Cr x (0≤ x≤0.156) alloys, the average magnetic moment per atom decreases linearly with the increasing Cr concentration.