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Dislocation Driven Problems in Atomistic Modelling of Materials

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Figure

Fig. 1Geometry of the block of atoms used in the atomistic simulation ofthe screw dislocation in fcc-Ir.
Fig. 4The [111] cross section of the {110} �-surfaces (in mJ m�2) forbcc-Mo: a comparison between unscreened BOP, screened BOP andDFT calculations.
Fig. 5Spin-polarized density of states for 3d orbitals in ferromagnetic bcc-Fe calculated within the TB Stoner scheme with 16 � 16 � 16 k-pointsand real space BOPs.
Fig. 6Differential displacement map of the screw component for the ‘‘easy’’ core configuration of screw dislocation in bcc-Fe obtainedfrom the present magnetic bond-order potentials compared with DFT-GGA calculations26) and those from Finnis-Sinclair potenti
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