Theoretical study of electronic and mechanical properties of FeB

The structural, electronic, and mechanical properties of the Fe 2 B with the I 4/ mcm structure were investigated using first principles calculations. The dynamical stability and mechanical stability of the I 4/ mcm phase were confirmed, according to the calculated phonon dispersion and elastic cons...

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Published in:RSC advances 2016-08, Vol.6 (77), p.73576-7358
Main Authors: Deng, Shiyu, Zhao, Jiashi, Wei, Shubo, Zhu, Chunye, Lv, Jian, Li, Quan, Zheng, Weitao
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container_title RSC advances
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Zhao, Jiashi
Wei, Shubo
Zhu, Chunye
Lv, Jian
Li, Quan
Zheng, Weitao
description The structural, electronic, and mechanical properties of the Fe 2 B with the I 4/ mcm structure were investigated using first principles calculations. The dynamical stability and mechanical stability of the I 4/ mcm phase were confirmed, according to the calculated phonon dispersion and elastic constant. The theoretical band structure and density of states showed I 4/ mcm Fe 2 B to be metallic. The microscopic mechanism of the structural deformation of I 4/ mcm Fe 2 B was examined by calculating ideal strength values at large levels of strain. Our theoretical results demonstrated the failure mode in I 4/ mcm Fe 2 B to be dominated by shear, with the lowest pure shear peak stress calculated to be 20.0 GPa. Fe 2 B is ultra-incompressible under static pressure but rather flexible under uniaxial or shear strain conditions.
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