Open AccessОсобенности формирования электронной структуры при синтезе соединений Ti-=SUB=-2-=/SUB=-AlC, Ti-=SUB=-2-=/SUB=-AlN, Ti-=SUB=-2-=/SUB=-SiC и Ti-=SUB=-2-=/SUB=-SiN
Author(s) -
V. G. Zavodinskii,
O. A. Gorkusha
Publication year - 2019
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2019.12.48583.547
Subject(s) - electronic structure , materials science , density functional theory , similarity (geometry) , covalent bond , crystallography , total energy , crystal structure , density of states , component (thermodynamics) , condensed matter physics , thermodynamics , computational chemistry , chemistry , physics , psychology , organic chemistry , artificial intelligence , computer science , displacement (psychology) , image (mathematics) , psychotherapist
The electronic structure and total energy of the Ti2AlC, Ti2AlN, Ti2SiC, and Ti2SiN compounds are investigated by methods of the density functional theory and pseudopotentials. Electron state density curves have been constructed for crystal systems and for systems differing in order. It has been shown that even in completely disordered systems there is a qualitative similarity of the electronic structure with an electronic structure of the respective crystalline compounds. This similarity is further enhanced as the degree of ordering increases. The total energy of the studied systems grows with increasing disorderance in about the same way for all studied systems except Ti2SiC. In the latter case, it turns out to be much more sensitive to the degree of disordering, which seems to be due to the greater role of the covalent component of interatomic bonds.