Fig.10-2 Calculation of dislocation and impurity elements
Schematics of the QM calculations of dislocation and additive elements developed in the present study.
(a) The behavior of a dislocation line when a metal material deforms. A half-plane, whose boundary is
, is introduced to the crystal. The crystal is cut by this plane and atoms located on it are displaced by one atomic spacing. Ifmoves downward, the displacement propagates in the crystal and the crystal deforms.
(b) The numerical scheme to reduce the number of atoms in the calculation of the dislocation and an additive element. First, QM calculation of the dislocation line shown by
is conducted, and then, an additive element (
) is introduced and calculation is performed only for the atoms near the additive element.
and
denote the atoms for which QM calculations have been performed and omitted, respectively.
(c) The attraction between the dislocation and a hydrogen atom, estimated by the present study. The attraction becomes stronger when the dislocation is closer to the hydrogen atom.
(a) The behavior of a dislocation line when a metal material deforms. A half-plane, whose boundary is
, is introduced to the crystal. The crystal is cut by this plane and atoms located on it are displaced by one atomic spacing. Ifmoves downward, the displacement propagates in the crystal and the crystal deforms.(b) The numerical scheme to reduce the number of atoms in the calculation of the dislocation and an additive element. First, QM calculation of the dislocation line shown by
is conducted, and then, an additive element () is introduced and calculation is performed only for the atoms near the additive element.anddenote the atoms for which QM calculations have been performed and omitted, respectively.(c) The attraction between the dislocation and a hydrogen atom, estimated by the present study. The attraction becomes stronger when the dislocation is closer to the hydrogen atom.
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