Stacking-fault energies for Ag, Cu, and Ni from empirical tight-binding potentials

TL;DR

This study uses molecular dynamics with empirical tight-binding potentials to estimate stacking-fault energies in Ag, Cu, and Ni, revealing qualitative trends and local vibrational effects despite some deviations from experimental data.

Contribution

It demonstrates the application of empirical tight-binding potentials to calculate stacking-fault energies and analyze local vibrational properties near faults in metals.

Findings

Significant deviations from experimental stacking-fault energies.

Qualitative trend between elements is correctly captured.

Stacking faults strongly affect local vibrational modes within eight monolayers.

Abstract

The intrinsic stacking-fault energies and free energies for Ag, Cu, and Ni are derived from molecular-dynamics simulations using the empirical tight-binding potentials of Cleri and Rosato [Phys. Rev. B 48, 22 (1993)]. While the results show significant deviations from experimental data, the general trend between the elements remains correct. This allows to use the potentials for qualitative comparisons between metals with high and low stacking-fault energies. Moreover, the effect of stacking faults on the local vibrational properties near the fault is examined. It turns out that the stacking fault has the strongest effect on modes in the center of the transverse peak and its effect is localized in a region of approximately eight monolayers around the defect.