MOLECULAR-DYNAMICS SIMULATIONS OF BORATE GLASSES

被引：13

作者：

VERHOEF, AH

DENHARTOG, HW

机构：

[1] Solid State Physics Laboratory, State University of Groningen, 9747 AG Groningen

来源：

RADIATION EFFECTS AND DEFECTS IN SOLIDS | 1991年 / 119卷

关键词：

D O I：

10.1080/10420159108220770

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

The results of Molecular Dynamics simulations of borate glass B2O3) using three-particle interactions are presented. These calculations yield a glass consisting of randomly connected B03 triangles. Infrared and Raman spectra have been calculated and compared with experimental spectra. The calculated infrared spectra show two main bands, one at 650 cm-1 and one at 1250 cm-1, in agreement with experiment. The Raman spectra reproduce the experimental peak at 805 cm-1but the peak width is a factor of ten too large. Apparently, the simulated glasses have less short range order than the laboratory glasses. © 1991, Taylor & Francis Group, LLC. All rights reserved.

引用

页码：493 / 498

页数：6

共 10 条

[1]

Berendsen H. J. C., 1984, NATO ADV SCI INST C, V135, P475

[2] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].