Molecular dynamics study for the thermal expansion of vitreous silica at high temperatures

作者：Ding Yuanfa^*; Zhang Yue; Zhang Fanwei; Zhang Dahai; Li Zhongping

来源：Rare Metal Materials and Engineering, 2007, 36: 331-333.

• molecular dynamics
• vitreous silica
• COMPASS
• high temperature

The thermal expansion of vitreous silica at high temperatures was studied by molecular dynamics method. COMPASS force field derived from ab-initio calculation was employed. Different conditions for calculation including temperature controller, pressure controller and distance cutoff were tried, to explore their effect on the results. The results showed that the Si-O bond length and the Si-O-Si bond angle are main factors in structural revolution with the thermal history, which causes the thermal expansion anomaly. Also, the average volume Of [SiO4] tetrahedra and the tetrahedral interstices were calculated for further analysis of the negative thermal expansion.

• 出版日期2007-8
• 单位北京航空航天大学; 航天材料及工艺研究所