Journal
PHYSICAL REVIEW B
Volume 95, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.094112
Keywords
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Funding
- NSF [OISE-1261525]
- Laspa Fellowship at Harvey Mudd College
- School of Materials Science and Engineering at UNSW
- University of California President's Postdoctoral Fellowship
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- National Science Foundation [ACI-1053575]
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Generalized stacking fault energies of nondilute binary alloys in the Ag-Au-Pd system are calculated using density functional theory and special quasirandom structures. Supercells containing 90 and 135 atoms are compared for direct calculations of the generalized stacking fault energy, and the axial interaction model is used to estimate the intrinsic stacking fault energy. The axial interaction model approximates the directly calculated energy to within 10% in most cases, but is sensitive to the particular structures used. Increasing the number of atoms used for direct calculations decreases the uncertainty of the calculated stacking fault energies in most cases, and we show that this uncertainty is related to certain correlations between pairs of adjacent layers within the supercell.
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