Influence of Hydrogen on Dislocation Relaxation in BCC Iron: Atomistic Mechanisms and Implications

TL;DR

This paper investigates how hydrogen affects dislocation relaxation in bcc-iron using atomistic simulations, revealing mechanisms that influence internal friction and offering a new method for hydrogen detection.

Contribution

It introduces a multiscale atomistic framework combining MD and KMC to understand hydrogen-dislocation interactions and their impact on anelastic response in bcc-iron.

Findings

Hydrogen reduces kink nucleation barriers near dislocations.

Hydrogen clusters form Snoek-Koster peaks in relaxation spectra.

A linear relationship between hydrogen content and internal friction loss was established.

Abstract

In this study, the influence of pure dislocation and hydrogen-dislocation interactions on anelastic response or internal friction relaxation peaks in bcc-iron was investigated. These relaxations are primarily governed by thermally activated kink nucleation and kink migration events. An atomistic multiscale framework, coupling molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations, was developed to investigate the underlying atomistic mechanisms behind dislocation-relaxation peaks. MD simulations revealed that the presence of hydrogen atoms near the dislocation core facilitates the kink nucleation process by reducing the nucleation barrier while enhancing the barrier for dislocation migration. The KMC model captured Snoek-Koster peaks arising from the Cottrell atmosphere formed by hydrogen atoms and clusters around the dislocation core, providing insights into the atomistic mechanisms controlling these relaxations. Furthermore, the proposed computational scheme elucidated a unique linear relationship between hydrogen content and the internal friction loss factor, offering a methodology for hydrogen detection and quantification.