Abstract
We employed atomistic simulations to study the formation of a double-kink (DK) on a screw dislocation in bcc-Fe and to
investigate how the presence of Cr affects it, using one of the most recent and reliable interatomic potentials for Fe and Fe–Cr systems. The formation energy of a DK of different lengths and structures, as well as the formation energies of each single kink and the interaction energies between them, have been obtained by
performing large scale atomistic simulations and compared with the results obtained from elasticity theory. We show that the presence of
Cr atoms, particularly Cr–Cr pairs, affects, sometimes significantly, the formation energy of DKs. The results suggest a strong
dependence of the effect of solute Cr atoms on dislocation motion in Fe–Cr alloys, depending on the actual Cr distribution, which
depends strongly on concentration and temperature. A framework to understand solute softening and hardening experimentally
observed in Fe–Cr alloys is accordingly discussed.
Details
Original language | English |
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Pages (from-to) | 855-866 |
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Journal | Computational Materials Science |
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Volume | 43 |
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Issue number | 4 |
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DOIs | |
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Publication status | Published - May 2008 |
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