Open AccessFirst Principle Calculation of Electronic Structure and Stabilities of TiC/Mg Composites Interfaces
Author(s) -
Jiangqiang Xiao,
Junping Yao
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/774/1/012096
Subject(s) - materials science , covalent bond , adhesion , stacking , wetting , ionic bonding , metal , bond strength , electronic structure , work (physics) , charge density , crystallography , composite material , adhesive , layer (electronics) , ion , computational chemistry , chemistry , thermodynamics , metallurgy , organic chemistry , physics , quantum mechanics
The Millken charge of atom, charge density difference and electronic structures of TiC(111)/Mg(0001) with different stacking sequences were studied by the basis of the first-principles calculation method, and the Interfacial wettability and bond strength were evaluated by interfacial adhesion work. The results show that the C-CS(center site)-Mg interface, the CTS(top site)-Mg interface and Ti-CS-Mg interface is almost no change and the Ti-TS-Mg interface changes into a new Ti-CS-Mg interface after geometry optimization. Compared with the original Ti-CS-Mg interface, the new Ti-CS-Mg interface has a similar ideal work of adhesion and interfacial distance. And the C-CS-Mg interface is the most stable owing to it has the greatest ideal work of adhesion (7.221 J/m 2 ) and the smallest interfacial distance (1.39 Å). The C-CS-Mg and C-TS-Mg interfaces have both covalent bonds and ionic bonds. However, the Ti-CS-Mg interface only has metallic bond.