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...

Full description

Saved in:
Bibliographic Details
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
Format: Article
Language:
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:2046-2069
DOI:10.1039/c6ra13701f