The Dynamics of Non-Crystalline Silica: Insight from Molecular Dynamics Computer Simulations

机译：非晶体二氧化硅的动态：分子动力学计算机模拟的洞察

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Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an Arrhenius-law, with activation energies close to the experimental values, to a power-law dependence. We show that this crossover is related to the fact that at low temperatures the dynamics of the ions is dominated by hopping processes, whereas at high temperatures it shows the continuous flow-like motion proposed by the ideal version of mode-coupling theory (MCT). Finally we show that at low temperatures the dynamics of the system in the #beta#-relaxation regime obeys the factorization property, in agreement with MCT.

机译：使用大规模的分子动力学计算机仿真，我们研究了SiO_2过冷熔体的动态。我们发现，随着温度的升高，扩散常数的温度依赖性从Arrhenius-Lave交叉，激活能量接近实验值，以幂律依赖。我们表明这种交叉与低温下的事实有关，在低温下，离子的动态是通过跳跃过程主导的，而在高温下，它显示了由Mode耦合理论（MCT）的理想版本提出的连续流动相同的运动。最后，我们展示了在低温下，与MCT协议，在＃β＃-Relaxation制度中的系统中系统的动态。

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《Tohwa University international symposium on slow dynamics in complex systems》|1999年||共11页
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Walter Kob; Jurgen Horbach; Kurt Binder; American Institute of Physics;
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中图分类动力学;
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1. Structural and dynamical properties of sodium silicate melts: an investigation by molecular dynamics computer simulation [J] . Horbach J., Binder K., Kob W. Chemical geology . 2001,第1a3期

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3. Solid phase epitaxy amorphous silicon re-growth: Some insight from empirical molecular dynamics simulation: Insight from molecular dynamics simulation on amorphous silicon re-growth [J] . Krzeminski C., Lampin E. The European physical journal, B. Condensed matter physics . 2011,第3期

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4. The Dynamics of Non-Crystalline Silica: Insight from Molecular Dynamics Computer Simulations [C] . Walter Kob, Jurgen Horbach, Kurt Binder, Tohwa University international symposium on slow dynamics in complex systems . 1999

机译：非晶体二氧化硅的动态：分子动力学计算机模拟的洞察
5. Molecular dynamics computer simulations of surface and interface phenomena in vitreous silica and faceted grain boundaries of alpha-alumina containing intergranular films. [D] . Litton, David Allan. 1998

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7. The Dynamics of Non-Crystalline Silica: Insight from Molecular Dynamics Computer Simulations [O] . Kob, Walter, Horbach, Jurgen, Binder, Kurt 1998

机译：非结晶二氧化硅的动力学：分子动力学的洞察力计算机模拟

The Dynamics of Non-Crystalline Silica: Insight from Molecular Dynamics Computer Simulations

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