%0 Journal Article
%T First-principles study of the effects of Sr segregated on Al grain boundary<br>Sr偏析Al晶界结构的第一性原理计算
%A 刘利花
%A 张颖
%A 吕广宏
%A 邓胜华
%A 王天民
%J 物理学报
%D 2008
%I 
%X 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.
%K aluminium grain boundary
%K Sr
%K impurity segregation
%K first-principles calculation<br>Al晶界，
%K Sr，
%K 杂质偏析，
%K 第一性原理计算
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=E09890DA493298A62EAFA5E1DA024BF3&yid=67289AFF6305E306&vid=11B4E5CC8CDD3201&iid=DF92D298D3FF1E6E&sid=A8E0712CE1245677&eid=E0F428C9191B110F&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=29