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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 >Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation
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Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation

机译：从头算分子动力学模拟，硅酸盐熔体中氧原子周围的电子再分布

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摘要

The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the use of maximally localized Wannier orbitals to represent the electronic ground state of the simulated system, one is able to quantify the redistribution of electronic density around oxygen atoms as a function of the cationic environment and melt composition. It is shown that the structure of the melt in the immediate vicinity of the oxygen atoms modulates the distribution of the Wannier orbitals associated with oxygen atoms. In particular the evaluation of the distances between the oxygen-core and the orbital Wannier centers and their evolution with the nature of the cation indicates that the Al - O bond in silicate melts is certainly less covalent than the Si - O bond while for the series Mg - O, Ca - O, Na - O and K - O the covalent character of the M - O bond diminishes rapidly to the benefit of the ionic character. Furthermore it is found that the distribution of the oxygen dipole moment coming from the electronic polarization is only weakly dependent on the melt composition, a finding which could explain why some empirical force fields can exhibit a high degree of transferability with melt composition.
机译：通过从头算分子动力学模拟，评估了四种硅酸盐液体（二氧化硅，流纹岩，玄武岩模型和顽辉石）的氧原子周围的结构。由于使用了最大局部的Wannier轨道来表示模拟系统的电子基态，因此能够根据阳离子环境和熔体成分来量化围绕氧原子的电子密度的重新分布。结果表明，紧邻氧原子的熔体结构调节了与氧原子有关的Wannier轨道的分布。特别是对氧核中心和轨道Wannier中心之间的距离及其随阳离子性质的演化的评估表明，硅酸盐熔体中的Al-O键与Si-O键相比共价键的确低Mg-O，Ca-O，Na-O和K-O的M-O键的共价特性迅速降低，这有利于离子特性。此外，发现来自电子极化的氧偶极矩的分布仅微弱地取决于熔体成分，这一发现可以解释为什么一些经验力场可以显示出与熔体成分的高度可传递性。

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