Visualization of stacking faults in fcc crystals in plastic deformations

TL;DR

This study uses molecular dynamics simulations to visualize and analyze the formation and removal of stacking faults in fcc crystals during plastic deformation, providing insights into their dynamics.

Contribution

It introduces a novel visualization method for stacking faults using disorder variables and bond breakage analysis in molecular dynamics simulations.

Findings

Stacking faults are visualized using a disorder variable based on spherical harmonics.

Bond breakage analysis reveals mechanisms of fault formation and removal.

Insights into plasticity mechanisms of fcc crystals are provided.

Abstract

Using molecular dynamics simulation, we investigate the dynamics of stacking faults in fcc crystals in uniaxial stretching in a Lennard-Jones binary mixture composed of 4096 particles in three dimensions. We visualize stacking faults using a disorder variable $D_j(t)$ for each particle $j$ constructed from local bond order parameters based on spherical harmonics (Steinhardt order parameters). Also introducing a method of bond breakage, we examine how stacking faults are formed and removed by collective particle motions. These processes are relevant in plasticity of fcc crystals.