Ab initio calculation of the theoretical strength MoS2 dichalcogenides, depending on the number of intercalated hydrogen

 

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/604

Abstract

In the framework of the pseudopotential method was developed model which allows to calculate the interaction energy between atomic layers of 2H-MoS2, determine the probable location of the intercalated hydrogen, as well as to calculate the theoretical strength under uniaxial strain and to determin the functional dependence of the strength from the number of intercalated hydrogen.


A PRIORI PSEUDOPOTENTIAL, DICHALCOGENIDES, ENERGY OF INTERFACIAL INTERACTION, INTERCALATION, THE THEORETICAL STRENGTH