Structure , electronic properties , and oxygen incorporation / diffusion characteristics of the R 5 TiN ( 310 ) [ 001 ] tilt grain boundary
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First-principles studies of the (5 tilt grain boundary in Ni3Al
The atomic and the electronic structures of the (5 ~210! @001# tilt grain boundary in Ni3Al, with and without a hydrogen impurity, have been calculated using the full potential linearized-augmented plane-wave method. The strain field normal to the boundary plane and the excess grain boundary volume are calculated and compared with the results obtained using the embedded-atom method ~EAM!. The i...
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