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An Interatomic Pair Potential for Copper Calculation of Stacking Fault Energy
Author(s) -
Rautioaho R. H.
Publication year - 1982
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221120204
Subject(s) - stacking , ion , phonon , stacking fault energy , pair potential , range (aeronautics) , potential energy , physics , interatomic potential , atomic physics , condensed matter physics , molecular physics , materials science , dislocation , quantum mechanics , molecular dynamics , nuclear magnetic resonance , composite material
Two potential functions, V 2 ( R ) and V eff ( R ) are derived for Cu from phonon dispersion curves. V 2 ( R ) is fitted to the phonon frequencies without considering possible multi‐ion effects, whereas V eff ( R ) is constructed by including dominant multi‐ion interactions in the potential. V 2 ( R ) is in relatively close agreement with more fundamental potentials at short distances, whereas V eff ( R ) appears to give a somewhat better representation of the long‐range interactions. Both of these potentials are used in a calculation of the energies of intrinsic and extrinsic stacking faults. This calculation gives reasonable results, 30 mJ/m 2 for γintr and 35 mJ/m 2 for γextr.