CRYSTALLINE POTASSIUM PERRHENATE - A STUDY USING MOLECULAR-DYNAMICS AND LATTICE-DYNAMICS

Authors
BROWN RJC LYNDENBELL RM MCDONALD IR DOVE MT
Citation
Rjc. Brown et al., CRYSTALLINE POTASSIUM PERRHENATE - A STUDY USING MOLECULAR-DYNAMICS AND LATTICE-DYNAMICS, Journal of physics. Condensed matter, 6(46), 1994, pp. 9895-9902
Citations number
17
Categorie Soggetti
Physics, Condensed Matter
Journal title
Journal of physics. Condensed matter → ACNP
ISSN journal
09538984
Volume
6
Issue
46
Year of publication
1994
Pages
9895 - 9902
Database
ISI
SICI code
0953-8984(1994)6:46<9895:CPP-AS>2.0.ZU;2-C
Abstract
Molecular dynamics and lattice dynamics calculations have been used to study crystalline KReO4 which has the tetragonal scheelite structure. The charge distribution on the anion and repulsive potential paramete rs were adjusted to fit the unit cell dimensions at low temperature an d zero stress, and were then used to study the properties of the salt over a range of temperature. The results agree satisfactorily with exp erimental crystallographic and other data over a range of temperature.