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

doi:10.1007/s11467-011-0193-0

Front. Phys.

2012, Vol. 7

Issue (3) : 360-365 https://doi.org/10.1007/s11467-011-0193-0

RESEARCH ARTICLE

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

Xiao-qing Li (李晓庆)^1,2, Ji-jun Zhao (赵纪军)^1,2(

), Jing-cheng Xu (徐京城)^1,2

1. Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China; 2. College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

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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

Corresponding Author(s): null,Email:zhaojj@dlut.edu.cn

Issue Date: 01 June 2012

Cite this article:

Xiao-qing Li (李晓庆),Ji-jun Zhao (赵纪军),Jing-cheng Xu (徐京城). Mechanical properties of bcc Fe–Cr alloys by first-principles simulations[J]. Front. Phys. , 2012, 7(3): 360-365.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-011-0193-0
https://academic.hep.com.cn/fop/EN/Y2012/V7/I3/360

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