Open AccessFirst-principles study of the effects of Sr segregated on Al grain boundary
Author(s) -
Lihua Liu,
Ying Zhang,
Lü Guang-Hong,
Shenghua Deng,
Tianmin Wang
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.4428
Subject(s) - grain boundary , pseudopotential , materials science , intergranular corrosion , embrittlement , impurity , condensed matter physics , boundary (topology) , charge (physics) , metallurgy , physics , quantum mechanics , microstructure , mathematical analysis , mathematics
The atomic and electronic structures of an Al grain boundary with segregated Sr (substitutional) impurity atoms have been calculated by the first-principles pseudopotential method based on the local density functional theory. The results show that the boundary expands and the charge density decreases significantly over the whole boundary due to Sr segregation. This suggests grain boundary weakening, which should be responsible for the experimentally observed Sr-induced Al intergranular embrittlement.