Ab initio calculation of the mechanical characteristics of LaB₆ is the MeB2 (Me — Ti, Zr, Hf)

Abstract

The structural part of the energy-dependent electron-ion system, as well as the energy of the interplanar interaction was designed from first principles for LaB₆ and MeB₂ borides. Young"s modulus and theoretical strength of the studied borides calculated using the energy of the electron-ion system and the energy of the interplanar interaction. The relative difference between the values of these quantities, calculated in two different ways does not exceed 5%. With the help of the interplanar interaction energy was calculated surface energy of crack formation and crack resistance coefficient of the materials under uniaxial strain perpendicular to the basal planes.