Molecular Dynamics simulations of borate glasses
作者:
A.H. Verhoef,
H.W. Den Hartog,
期刊:
Radiation Effects and Defects in Solids
(Taylor Available online 1991)
卷期:
Volume 119-121,
issue 2
页码: 493-498
ISSN:1042-0150
年代: 1991
DOI:10.1080/10420159108220770
出版商: Taylor & Francis Group
数据来源: Taylor
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 BO3triangles. Infrared and Raman spectra have been calculated and compared with experimental spectra. The calculated infrared spectra show two main bands, one at 650 cm−1and 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.
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