Stacking fault energy induced softening in the nucleation limited plasticity regime: a molecular dynamics study on Cu-Al alloys

TL;DR

This study uses molecular dynamics simulations and continuum modeling to reveal that adding aluminum to copper causes softening by reducing stacking fault energy, which lowers the stress needed for dislocation nucleation and decreases yield strength.

Contribution

It demonstrates the role of stacking fault energy reduction in alloy softening and combines MD simulations with continuum models to explain the anomalous softening in Cu-Al alloys.

Findings

Yield stress decreases with more Al content.

Stacking fault energy decreases as Al content increases.

Softening is linked to reduced nucleation barriers and stored energy.

Abstract

In general, with the addition of solutes, the yield strength of alloys is expected to increase and this phenomenon is known as solid solution strengthening. However, reports on the ``anomalous'' softening with alloying additions are not uncommon; for example, it is known that the heterogeneous nucleation of dislocations at the sites of solute atoms can lead to softening. In this study, using Molecular Dynamics (MD) simulations, we show anomalous softening in Cu-Al alloys deformed at 300 K; specifically, not only the yield stress but also the magnitude of stress drop at yield decrease with increasing Al content. We calculate the stress needed for the homogeneous nucleation of partial dislocation loops using a continuum model. One of the key inputs to the continuum model is the stacking fault energy (SFE). We carry out the thermodynamic integration to evaluate the free energies in crystals with and without the stacking faults and hence calculate the SFE as a function of Al content at 300 K. Using the SFE values thus obtained we show that softening is a consequence of the reduction of SFE values with the addition of Al in a system where yielding is controlled by the nucleation of dislocation loops. Specifically, the results of continuum model are in good agreement with MD simulation results of pure copper. However, in the Cu-Al alloys, the drop in yield strength can only be explained using a combination of the continuum model (which assumes homogeneous nucleation), and the reduction in heterogeneous nucleation barrier (which is a function of the ratio of the unstable and stable stacking fault energies). We show that the decrease in stress drop can be rationalised in terms of the stored energy available at yielding -- the stored energy at yielding decreases with increasing Al, and, as a result, the maximum dislocation density decreases with increasing Al content.