TY - JOUR
T1 - The influence of alloying on the stacking fault energy of gold from density functional theory calculations
AU - Goyal, Anuj
AU - Li, Yangzhong
AU - Chernatynskiy, Aleksandr
AU - Jayashankar, Jay S.
AU - Kautzky, Michael C.
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
N1 - Funding Information:
This work of AG, YL, AC and SRP was supported by Seagate Technology. The work of SBS was supported by Air Force Office of Scientific Research through Grant # FA9550-12-1-0456.
Publisher Copyright:
© 2020
PY - 2021/2/15
Y1 - 2021/2/15
N2 - 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.
AB - 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.
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U2 - 10.1016/j.commatsci.2020.110236
DO - 10.1016/j.commatsci.2020.110236
M3 - Article
AN - SCOPUS:85098074298
SN - 0927-0256
VL - 188
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 110236
ER -