A computer simulation of point defects and planar defects in nickel

Abstract

AbstractThe properties of point defects and planar defects in nickel are investigated using computer simulation techniques. An empirical pair potential consisting of nine cubic splines is derived for nickel. This potential reproduces the experimental vacancy formation and migration energies, the intrinsic stacking fault energy, and the elastic constants. The displacement fields, formation energies, and formation volumes are calculated for the vacancy, the saddle‐point configuration associated with vacancy migration, and six interstitial configurations. In addition, results are presented for the intrinsic and extrinsic stacking faults and the twin boundary. The vacancy results are in agreement with previous calculations but the interstitial formation energies are significantly larger than those calculated previously. The crowdion is found to be the most stable interstitial configuration with a formation energy of 8.77 eV and formation volume of 0.42 atomic volumes. The energies of the twin, intrinsic, and extrinsic stacking faults are found to be 97, 158, and 199 mJm−2, respectively.