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Computer Modelling of Radiation Damage in Cation Sublattice of Corundum
Author(s) -
Kotomin E. A.,
Popov A. I.,
Stashans A.
Publication year - 1998
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/(sici)1521-3951(199805)207:1<69::aid-pssb69>3.0.co;2-b
Subject(s) - corundum , radiation , radiation damage , materials science , nuclear engineering , nuclear physics , metallurgy , physics , engineering
Results of quantum chemical computer simulations of close Frenkel defects in corundum crystals are presented and discussed. The conclusion is drawn that the energy barrier for a back recombination up to fourth nearest neighbours is less than 0.3 eV, i.e. such pairs should be unstable at temperatures above 40 K.