Abstract
The cleavage strength of grain boundaries in Ll 2 type of intermetallic compounds (Ni 3Al) is investigated using the tight-binding (TB) electronic theory of s, p and d basis orbitals. It is shown that cleavage strength of the grain boundaries depends strongly on the segregation of impurity atoms at the grain boundaries, in agreement with experimental results. The stoichiometry effect of the Ll 2 compound is also discussed.
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