Molecular Dynamic Simulation on the Structure of Sodium Germanate Melts

Tokuro NANBA; Masahiro NAKAMURA; Yoshinari MIURA

doi:10.14852/jcersjsuppl.112.0.S1250.0

Journal of the Ceramic Society of Japan, Supplement 112-1, PacRim5 Special Issue

Session ID : 17

DOI https://doi.org/10.14852/jcersjsuppl.112.0.S1250.0

Conference information

Host: The Ceramic Society of Japan

Co-host: Iketani Science and Technology Foundation, International Ceramic Federation, Commemorative Organization for the Japan World Exposition '70, The American Ceramic Society, The Australasian Ceramic Society, The Chinese Ceramic Society, The Korean Ceramic Society, Joint Research Consortium of Synergy Ceramics/Fine Ceramics Research Association, Nanotechnology Researchers Network Center of Japan, The Special Coordination Funds for Promoting Science and Technology, Japan National Tourist Organization, Aichi Prefectural Government, CASIO SCIENCE PROMOTION FOUNDATION, DAIKO FOUNDATION, Nagoya Convention and Visitors Bureau, The Asahi Glass Foundation, The Kao Foundation For Arts And Sciences, The Murata Science Foundation, The Ogasawara Foundation for the Promotion of Science & Engineering, ASAHI GLASS CO., LTD. Research Center, CENTRAL GLASS CO., LTD., ELECTRIC GLASS INDUSTRY ASSOCIATION OF JAPAN (EGAJ), Hattori Company, Ltd., Hitachi Research Laboratory, Hitachi, Ltd., HOYA CORPORATION, INAX Corporation, ITOCHU CERATECH CORP., Japan Cement Association, KYOCERA Corporation, KYUSHU REFRACTORIES CO., LTD., MINO CERAMIC CO., LTD., Murata Manufacturing Co., Ltd., NGK INSULATORS LTD., NGK SPARK PLUG CO., LTD., NICHIAS Corporation, NIKKO COMPANY, Nippon Electric Glass Co., Ltd., Nippon Sheet Glass Co., Ltd., NORITAKE CO., LIMITED, Tokuyama Corporation, TOTO LTD.

Papers

Molecular Dynamic Simulation on the Structure of Sodium Germanate Melts

Tokuro NANBA, Masahiro NAKAMURA, Yoshinari MIURA

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Keywords: MD simulation, Structure, Germanate, Melt, Glass

CONFERENCE PROCEEDINGS FREE ACCESS

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Abstract

A molecular dynamic simulation with 2+3 body interactions was performed to investigate the structural changes in the sodium germanate melts. It has been widely accepted that the octahedral GeO₆ units change into tetrahedral GeO₄ units and non-bridging oxygen is formed while the glass is melting. Such the structural changes were confirmed in the simulations. Furthermore, oxygen atoms surrounded by three Ge atoms were also formed in the structural models, and the relative amount of the 3-fold oxygen decreased during the heating simulations. From these results, the glassy and molten states could be characterized by the edge-sharing connections by GeO₆ units and the corner-sharing open structures by GeO₄ units, respectively.

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