The Local Structure and Vibrational Properties of BaTi2O5 Glass Revealed by Molecular Dynamics Simulation

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• 作者：Hiroyuki Inoue ; Atsunobu Masuno ; Shinji Kohara ; Yasuhiro Watanabe
• 刊名：The Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：June 6, 2013
• 年：2013
• 卷：117
• 期：22
• 页码：6823-6829
• 全文大小：374K
• 年卷期：v.117,no.22(June 6, 2013)
• ISSN：1520-5207

文摘

Molecular dynamics simulations have been performed to prepare the structural model of BaTi₂O₅ glass. The total correlation function obtained from the structural model agreed rather well with both the X-ray and neutron diffraction data. We found distorted 4-, 5-, and 6-coordinated Ti atoms whose distortion increases with coordination number. Furthermore, the distorted polyhedra were connected to each other by corner-, edge-, or face-sharing. Using the optimal structural model, the vibrational density of state was calculated, and the origin of the bands of Raman scattering spectrum was investigated. It was revealed that not only symmetric and antisymmetric vibration in one TiO_n polyhedron but also stretching, bending, and rocking motions in Ti鈥揙鈥揟i linkage contributed to the Raman bands above 600 cm^鈥?, which govern the principal vibration in the glass. These results conclude that a Ti鈥揙鈥揟i network consisting of various types of TiO_n polyhedra certainly exists in BaTi₂O₅ glass, although the local structure around Ti deviates from the Zachariasen鈥檚 rule of glass formation.