The structure and electronic properties of dislocations studied by first-principles and molecular dynamics
SY Ma and JX Zhang, MOLECULAR SIMULATION, 42, 102-109 (2016).
The structure and electronic properties of 0 (1) over bar0(111), 100(010) and 100(011) edge dislocation cores in pure nickle crystal have been investigated by the first-principles. The dislocation cores are obtained by the relaxation by molecular dynamics (MD). Before the calculation, the lattice constant of nickle perfect crystal was optimised by the MD simulation, attaining the lattice constant of 3.520 angstrom. We found that features of the 100(010) edge dislocation are similar to those of the 100(011) edge dislocation, but different from those of the 0 (1) over bar0(111) edge dislocation. These results show that the atoms around the dislocation core have less charge, which is caused by the broken bonds.
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