Interaction of discrete breathers with primary lattice defects in bcc Fe

TL;DR

This study uses atomistic simulations to explore how discrete breathers interact with lattice defects in bcc iron, revealing energy transfer mechanisms that could explain athermal effects like enhanced mass transfer and electroplasticity.

Contribution

It provides new insights into the atomic-scale interactions between discrete breathers and lattice defects in transition metals, highlighting their role in defect activation.

Findings

Localized atomic excitations depend on defect structure and breather energy

Breather-to-defect energy transfer may activate lattice defects

Energy dissipation varies with defect type and breather properties

Abstract

The interaction of discrete breathers with the primary lattice defects in transition metals such as vacancy, dislocation, and surface is analyzed on the example of bcc iron employing atomistic simulations. Scattering of discrete breathers on the lattice defects induces localized atomic excitations, with intensity and relaxation time depending on the defect structure and breather kinetic energy. The dissipation of the intrinsic breather energy due to the scattering is computed and analyzed. It is concluded that the breather-to-defect energy transfer may stipulate the activation of the lattice defects causing unexpected athermal effects such as enhanced mass transfer or electroplasticity, already experimentally reported but so far not fully understood at the atomic-scale level.