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

被引：9

作者：

BROWN, RJC ^{[1
]}

LYNDENBELL, RM ^{[1
]}

MCDONALD, IR ^{[1
]}

DOVE, MT ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT EARTH SCI,INST MINERAL PHYS,CAMBRIDGE CB2 3EQ,ENGLAND

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1994年 / 6卷 / 46期

关键词：

D O I：

10.1088/0953-8984/6/46/009

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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 parameters were adjusted to fit the unit cell dimensions at low temperature and zero stress, and were then used to study the properties of the salt over a range of temperature. The results agree satisfactorily with experimental crystallographic and other data over a range of temperature.

引用

页码：9895 / 9902

页数：8

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