Gitterdeformationen um Zwischengitteratome, Leerstellen, Zwischengitteratom-Paare und Frenkel-Paare in Kupfer

Abstract

The distortions of the lattice around a number of different point defects in copper are calculated with the help of the electronic digital computer Z 22 using a general method developed by TEWORDT 3. In the case of an interstitial which is sited at the center of an elementary cube about 500 atoms and in the case of a vacancy about 50 atoms are treated as discrete particles. The elastic solutions which are joined to the displacements of the discrete particles are determined for an anisotropic continuum. The changes in volume of the crystal arising from the interstitial are found to be 0.911, 1.219 and 1.441 atomic volumes respectively for the MORSE potential VM and the two BORN-MAYER potentials V1, V2 we have used [see Eqs. (25) — (27)]. The corresponding values for the vacancy are —0.441, — 0.378 and —0.321 atomic volumes. Further we caluclate the relaxation of the lattice around three configurations of interstitial pairs with axes in the (1,0,0), (1,1,0) and (1,1,1) directions considering about 100 atoms as movable in each case. The contributions to the binding energies arising from the potential V1 turn out to be 0.81, —0.18 and —0.26 eV respectively. This strongly indicates that interstitial pairs can attract one another. Finally the stability of the 10 closest interstitial-vacancy pairs (FRENKEL pairs) is examined. All pairs smaller than 1.5 lattice constants in diameter are found to be instable, the other pairs are stable and give a discrete spectrum of BORN-MAYER energies. The results are discussed in connection with recent experiments in the field of radiation damage.