# Ab initio calculation of the mechanical characteristics of LaB_{6} 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 LaB _{6} and MeB_{2} 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.
*

*FRACTURE TOUGHNESS FACTOR, PSEUDOPOTENTIAL, THE THEORETICAL STRENGTH, THE YOUNG"S MODULUS*

Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2012, #14

http://www.materials.kiev.ua/article/600