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

TL;DR

This study compares atomistic simulations and continuum elastic theory to analyze how substitutional Al atoms interact with edge and screw dislocations in nickel, revealing the importance of core spreading effects.

Contribution

It demonstrates the effectiveness of combining atomistic and continuum models, especially the Peierls-Nabarro approach, to better understand dislocation-solute interactions in Ni.

Findings

Both edge and screw dislocations show significant binding energy with Al solutes.

Continuum elastic theory can be improved by including dislocation core spreading effects.

Atomistic and continuum models show good agreement when core spreading is considered.

Abstract

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.