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Substitutional and interstitial hydrogen impurities in alkali halide crystals
Author(s) -
Augst G. R.,
Bakhshetsyan L. G.
Publication year - 1981
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.2221070213
Subject(s) - halide , alkali metal , impurity , van der waals force , ion , hydrogen , lattice energy , lattice (music) , chemistry , crystal (programming language) , relaxation (psychology) , crystallographic defect , atomic physics , interstitial defect , molecular physics , crystal structure , condensed matter physics , inorganic chemistry , crystallography , physics , molecule , social psychology , psychology , organic chemistry , computer science , acoustics , programming language , doping
An expression for the energy of an alkali halide crystal with a charged point defect is obtained using the Ewald method. The lattice relaxation is taken into account by the lattice static method. The repulsive overlap interaction between ions is approximated by the Hnggins‐Mayer potential. The Van der Waals interaction plays a very important part. Numerical calculations are done for KCI and KBr crystals containing interstitial and substitutional hydrogen ions with a view of obtaining the energy of formation of an impurity Frenkel pair. The activation energy of atomic hydrogen diffusion is calculated in the same crystals.