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Quantum chemical investigations on vacancy diffusion and vacancy lattices in crystallites
Author(s) -
Müller H.,
Opitz Ch.
Publication year - 1976
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.2220780116
Subject(s) - vacancy defect , crystallite , materials science , cluster (spacecraft) , diffusion , condensation , chemical physics , condensed matter physics , crystallography , chemistry , thermodynamics , physics , metallurgy , computer science , programming language
Problems of activation of vacancy diffusion in the volume and on the surface of nickel and iron are discussed with the two‐dimensional cluster model of the solid by means of semi‐empirical molecular‐orbital methods (EHT, HMO). In addition it is shown with the model of the two‐dimensional crystallite that, besides the predominant trend to vacancy condensation, a vacancy repulsion acts, which accounts for the existence of relatively stable vacancy lattices in metal crystals.