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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 >Silica molecular dynamic force fields-A practical assessment
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Silica molecular dynamic force fields-A practical assessment

机译：二氧化硅分子动力场的实用评估

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摘要

The purpose of this paper is to compare simple and efficient pair-wise force fields for silica glass and assess their applicability for use in large scale molecular dynamic (MD) simulations of laser damage mitigation. A number of pair-wise force fields have been shown to give the random tetrahedral network of silica glass. Further, potentials obtained by fitting quantum mechanical results exhibit many of the properties of silica such as the low thermal expansion and densification. However with these potentials densification is observed at temperatures much higher than experiment. We also show that the thermodynamic melting point of β-crystobalite similarly occurs at temperatures much higher than observed experimentally. Softer empirical potentials can be constructed that do give liquid properties at experimental temperatures. However in all cases the activation energies for diffusion are lower than the experimental activation energies for viscosity.
机译：本文的目的是比较二氧化硅玻璃的简单有效的成对力场，并评估其在减轻激光损伤的大规模分子动力学（MD）模拟中的适用性。已经显示出许多成对的力场可以给出二氧化硅玻璃的随机四面体网络。此外，通过拟合量子力学结果获得的电势表现出二氧化硅的许多特性，例如低的热膨胀和致密化。但是，在这些电位下，在比实验温度高得多的温度下观察到致密化。我们还表明，β-方英石的热力学熔点类似地在比实验观察到的温度高得多的温度下发生。可以构建较软的经验电势，这些电势在实验温度下确实具有液体特性。然而，在所有情况下，用于扩散的活化能均低于用于粘度的实验活化能。

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