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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >On the influence of the initial liquid configuration on the structure of a glass obtained using ab-initio molecular dynamics simulations
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On the influence of the initial liquid configuration on the structure of a glass obtained using ab-initio molecular dynamics simulations

机译：使用ab-initio分子动力学模拟获得的初始液体构型对玻璃结构的影响

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摘要

We describe the effect of the cooling rate on some structural properties of GeS2 chalcogenide glasses obtained using ab-initio molecular dynamics simulations. Quenches have been carried out using a linear velocity rescaling according to T(t) = T-0 - gamma t where gamma is the cooling rate. In the present paper we discuss the influence of the initial liquid configuration on the structure of the GeS2 glass. Structural properties of both liquid and glassy samples are compared. Furthermore a special attention is given to the total neutron structure factor. The decrease of the cooling rate appears in particular to improve the description of the medium range order of the glassy structure. The evolution of both intensity and position of the first sharp diffraction peak with the cooling rate also reveals that the influence of the initial configuration is very limited. Therefore our results confirm that in ab-initio molecular dynamics simulations as in experiment, the quench is the crucial step for structural changes between the liquid and the glassy phase.
机译：我们描述冷却速率对使用ab-initio分子动力学模拟获得的GeS2硫族化物玻璃的某些结构性能的影响。已经根据T（t）= T-0-gamma t使用线速度重新缩放来执行淬火，其中gamma是冷却速率。在本文中，我们讨论了初始液体构型对GeS2玻璃结构的影响。比较液体和玻璃状样品的结构特性。此外，还要特别注意总中子结构因子。冷却速率的降低尤其似乎改善了对玻璃状结构的中等范围等级的描述。第一尖锐衍射峰的强度和位置随冷却速率的变化也表明，初始构型的影响非常有限。因此，我们的结果证实，在从头开始的分子动力学模拟中，如在实验中一样，淬灭是液相和玻璃态之间结构变化的关键步骤。

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