Molecular dynamics simulations on nanocomposites formed by intermetallic dispersoids of B2 structure and aluminum matrices

초록

Molecular dynamics simulations were performed in order to characterize the local lattice structure in the vicinity of the interfaces between nanosized aluminide dispersoids of 62 structure and pure aluminum matrices. The dispersoid materials selected for the present study are NiAl and FeAl which have almost identical lattice constants. The formation of misfit-like dislocations at the interface is inevitable, due to the noticeable difference between the lattice constants of these aluminides and pure aluminum (about 0.29 versus 0.405 nanometers). The lattice disorder and matrix atom depletion regions appear near the interface regardless of the relative orientations between the lattices of dispersoid and matrix, which is partially due to the presence of the dislocations and intrinsic geometrical factors. However, elevated temperatures are seen to fill up these depletion regions closely simulating densification of compacts through sintering.

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