Published 2003 | Version v1
Journal article Metadata-only

Computer modelling of localization and migration the interstitial dipole Li+Br- in KBr crystal lattice

Creators

  • 1. Karagandinskij Gosudarstvennyj Univ. im. E.A. Buketova, Karaganda (Kazakhstan)
  • 2. Kazakhskij Natsional'nyj Tekhnicheskij Univ. im. K.I. Satpaeva, Almaty (Kazakhstan)

Description

The barrier energy of migration and localization the interstitial dipoles Li+Br- and K+Br- in KBr crystal lattice were obtained by quantum-chemical method MNDO. It was established that barrier energy for dipole Li+Br- was large in five times than for dipole K+Br-. This result have a good agreement with experimental facts. (author)

Additional details

Additional titles

Original title (Russian)
Моделирование локализации и миграции междоузельного диполя Ли

Publishing Information

Journal Title
Izvestiya Ministerstva Nauki Akademii Nauk Respubliki Kazakhstan. Seriya Fiziko-Matematicheskaya
Journal Volume
2
Journal Issue
6
Journal Page Range
p. 73-76
ISSN
1029-3310

INIS

Country of Publication
Kazakhstan
Country of Input or Organization
Kazakhstan
INIS RN
35040708
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
CRYSTAL LATTICES; DIPOLES; INTERSTITIALS; LITHIUM BROMIDES; POTASSIUM BROMIDES; POTENTIALS
Descriptors DEC
ALKALI METAL COMPOUNDS; BROMIDES; BROMINE COMPOUNDS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; HALIDES; HALOGEN COMPOUNDS; LITHIUM COMPOUNDS; LITHIUM HALIDES; MULTIPOLES; POINT DEFECTS; POTASSIUM COMPOUNDS

Optional Information

Notes
8 refs., 2 figs.