Theoretical study of electronic and mechanical properties of Fe2B

The structural, electronic, and mechanical properties of the Fe2B with the I4/mcm structure were investigated using first principles calculations. The dynamical stability and mechanical stability of the I4/mcm phase were confirmed, according to the calculated phonon dispersion and elastic constant. The theoretical band structure and density of states showed I4/mcm Fe2B to be metallic. The microscopic mechanism of the structural deformation of I4/mcm Fe2B was examined by calculating ideal strength values at large levels of strain. Our theoretical results demonstrated the failure mode in I4/mcm Fe2B to be dominated by shear, with the lowest pure shear peak stress calculated to be 20.0 GPa.