Substitutional Al solute interaction with edge and screw dislocation in Ni: a comparison between atomistic computation and continuum elastic theory

Details Substitutional Al solute interaction with edge and screw dislocation in Ni: a comparison between atomistic computation and continuum elastic theory Substitutional Al solute interaction with edge and screw dislocation in Ni: a comparison between atomistic computation and continuum elastic theory

2009-03-03

arxiv.org/abs/0903.0500v1

Multiscale Materials Modeling 2008, Tallahassee : \'Etats-Unis d'Am\'erique (2008)

Physics

Classical Physics

Scientific paper

Molecular static simulations have been performed to study the interaction between a single dislocation and a substitutional Al solute atom in a pure crystal of Ni. When the Al solute is situated at intermediate distance from the slip plane, we find that both edge and screw dislocations experiment a non-negligible binding energy. We show that for such length scale the description of the elasticity theory can be improved by taking into account the spreading of dislocation cores via the Peierls-Nabarro model.

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