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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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