The influence of alloying on the stacking fault energy of gold from density functional theory calculations

Anuj Goyal, Yangzhong Li, Aleksandr Chernatynskiy, Jay S. Jayashankar, Michael C. Kautzky, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticlepeer-review

Abstract

The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd, Sn, Ta and Cr are substituted into Au at concentrations up to 4%. A comparison of various proposed methodologies to calculate SFEs is given. The intrinsic SFE decreases for all alloying elements from its value for pure Au, but SFE energies (both stable and unstable) vary strongly with the distance of the alloying element from the stacking fault region, and with alloy concentration. The compositional dependence of the SFE on the volume change associated with alloying element is determined. This work demonstrates that the SFE is strongly influenced by misfit strain caused by the alloying elements. Moreover, the computed generalized SFE curves provide information valuable to developing an understanding of the deformation behavior of Au and Au-alloys.

Original languageEnglish (US)
Article number110236
JournalComputational Materials Science
Volume188
DOIs
StatePublished - Feb 15 2021

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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