天然硅酸盐熔体的计算机模拟：我们能从从头算模拟中学到什么
Computer modeling of natural silicate melts: what can we learn from ab initio simulations
摘要：
采用密度泛函理论，利用从头算分子动力学模拟对四种硅酸盐液体（硅石、流纹岩、模型玄武岩和顽火辉石）的结构和动力学性质进行了研究，并与经典的经验力场模拟结果进行了比较.对于一个给定的组合物，模拟熔体的结构参数之间的两个计算（从头算与经验）变化不大，并在令人满意的协议与文献中的结构数据。相反，离子扩散系数和原子振动运动被发现是更敏感的相互作用的细节。此外，它指出，电子极化，作为评估的从头计算，有助于显着的熔融硅酸盐的红外吸收光谱的强度，光谱特征，不能使用nonpolarizable力场再现。然而，我们的从头计算并没有准确地再现TO4物种的振动模式和一些结构细节，这些缺点需要在未来的改进。
英文摘要：
The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical simulations using a simple empirical force field. For a given composition, the structural parameters of the simulated melt vary little between the two calculations (ab initio versus empirical) and are in satisfactory agreement with structure data available in the literature. In contrast, ionic diffusivities and atomic vibration motions are found to be more sensitive to the details of the interactions. Furthermore, it is pointed out that the electronic polarization, as evaluated by the ab initio calculation, contributes significantly to the intensity of the infrared absorption spectra of molten silicates, a spectral feature which cannot be reproduced using nonpolarizable force field. However the vibration modes of TO4 species and some structural details are not accurately reproduced by our ab initio calculation, shortcomings which need to be improved in the future.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
