Validating continuum theory for Cottrell atmosphere solute drag by molecular dynamics simulations

Nowak, Chris; Zhou, Xiaowang; Sills, Ryan B.

doi:10.1016/j.jmps.2023.105514

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Validating continuum theory for Cottrell atmosphere solute drag by molecular dynamics simulations

Nowak, Chris·Zhou, Xiaowang·Sills, Ryan B.

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Abstract

When a dislocation moves through a field of mobile solute atoms, solutes segregate to the dislocation and form Cottrell atmospheres which exert solute drag forces. Over the last 70 years, continuum theory has been used extensively to estimate these drag forces and their dependence on the dislocation velocity, however few prior works have validated the accuracy of continuum theories. Here, in this work, molecular dynamics (MD) simulations of dislocation motion in face-centered cubic Ni containing interstitial H atoms were performed in order to test the accuracy of continuum theory predictions. Our results demonstrate that continuum theory provides an accurate estimate of the solute drag force for velocities below the critical velocity at which the solute drag force is maximized. Above the critical velocity, continuum theory systematically deviates from MD. Additional analysis reveals that this deviation results from the multi-valued and unstable nature of solute drag under load control, and also from the transition to random solute drag which occurs at high velocities.

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Dislocations Hydrogen embrittlement Molecular dynamics Solute drag

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Nowak, Chris, Zhou, Xiaowang, Sills, Ryan B.. 2023-12-06. Validating continuum theory for Cottrell atmosphere solute drag by molecular dynamics simulations. https://doi.org/10.1016/j.jmps.2023.105514

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