Ab initio calculation of the characteristic parameters of boride eutectic composites formation

 

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, 2014, #16
http://www.materials.kiev.ua/article/815

Abstract

The electron-ion energy of borides was calculated by using the method of aprioristic pseudopotential. The thermodynamic potentials of quasi-binary system for the solid state were constructed using the model of regular alloys. Entropy of component’s calculated by means of the Einstein approximation. The mathematical model for verification of the eutectic component formation criteria was created. The system of equations which allows determining the concentration and temperature of the eutectic was obtained and solved.


EUTECTIC, INTERMOLECULAR INTERACTION, PSEUDOPOTENTIAL, THERMODYNAMIC POTENTIAL