Computer engineering of the interface in the nanocomposite LaB6—Zr(Ti)B2

  

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, 2013, #15
http://www.materials.kiev.ua/article/784

Abstract

A number of atomistic models of the interface in the nanocomposite LaB6—ZrB2 is designed. The calculations of the ideal work of adhesion for each of the models are carry out. The effect of titanium impurities on the value of ideal adhesion work is considered.


AB INITIO CALCULATIONS, EUTECTIC ALLOYS, THE IDEAL WORK OF ADHESION