Calculation of maximal level of hydrogen satiation in Titan from the first principles

  
H.Kupriyanova
 

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, 2010, #12
http://www.materials.kiev.ua/article/362

Abstract

Complete energy of electron – ionic system and energy of cooperation between densely packed atomic planes of FCC and HCP structure types in hydride of titan at the different amounts of hydrogen is calculated from the first principles. It is rotined that monocrystallic titan has HCP structure, at addition of hydrogen atoms, the system (titan - hydrogen) passes to more steady FCC structure. The maximal amount of attenuated hydrogen in the hydride of titan, at the absolute zero of temperatures was obtained near to four for titan, which have three electrons in the area of conductivity.


COMPLETE ENERGY OF THE ELECTRON-IONIC SYSTEM, ENERGY OF INTERFACIAL INTERACTION, PSEUDOPOTENTIAL