Abstract
We calculate the electronic structure of an Al Σ9(22̄1)/[110] tilt grain boundary with substitutionalsodium or silicon impurity atoms using the first-principlespseudopotential method. For the grain boundary with sodiumimpurities and that with silicon impurities, there existsobvious differences in the relaxed configuration, valence chargedensity and local density of states (LDOS), which indicates adifferent embrittlement-promotion mechanism for these two cases.
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