A Study of Point and Planar Defects in Copper

Abstract

AbstractThe real‐space computer simulation technique is used to study point and planar defect properties in copper and the results are compared with a previous study on nickel. A new interatomic potential function to represent copper is produced which reproduces the most recent values of formation and migration energies for a vacancy and also the intrinsic stacking fault energy. Using this potential, the relaxation around a single vacancy, nine interstitial configurations, the intrinsic and extrinsic stacking faults and the twin boundary are simulated. The vacancy results are equivalent to those calculated previously using the lattice statics technique. The interstitial results show the < 110 > split configuration as having the lowest formation energy, 6.2 eV, and formation volume, 0.67 Ω. For all interstitial configurations, the elements of the defect strength tensor are calculated and compared with results from diffuse X‐ray scattering experiments on copper. The energies of the twin, intrinsic, and extrinsic faults are found to be 29, 55, and 58 mJ m−2, respectively.