Open AccessFirst-principles study of the effect of S impurity on the adhesion of Fe/Al2O3 interface
Author(s) -
Jie Tang,
Guoying Zhang,
Bao Jun-Shan,
Guili Liu,
Chunming Liu
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
ISSN - 1000-3290
DOI - 10.7498/aps.63.187101
Subject(s) - impurity , pseudopotential , materials science , adhesion , condensed matter physics , density functional theory , chemical physics , crystallography , computational chemistry , chemistry , composite material , physics , organic chemistry
The effect of S impurity on adhesion of Fe(110)/Al2O3(0001) interface is studied by the first-principles plane wave pseudopotential method within the density functional theory. It is shown that S impurity prefers to occupy the site of Fe3 at Fe(110)/Al2O3(0001) interface substitutionally due to the smallest interface segregation energy. The adhesion of Fe(110)/Al2O3(0001) interface is mainly governed by the interaction between Fe and O atoms on both sides of interface. The calculation results of the partial density of states, Mulliken overlap population and the electron density all suggest that Fe-O interaction is weakened by the segregated S impurity at Fe/Al2O3 interface, and the presence of S impurity gives rise to stronger electrostatic repulsion between Fe and O atoms across Fe/Al2O3 interface, which all leads to a reduced adhesion for Fe/Al2O3 interface. As a result, the results obtained by the first principles can give us a deeper understanding of the mechanism of a reduced interface adhesion and the oxidation film spallation by the segregation of S impurity at FeCrAl alloy interface.