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

 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
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

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.


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