Dynamic structure of molten CuI: Ab initio molecular-dynamics simulations

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• 作者：Fuyuki Shimojo ; Shuji Munejiri ; Masaru Aniya ; Kozo Hoshino
• 关键词：Modeling and simulation ; Ab initio ; Density functional theory ; Molecular dynamics ; Molten salts ; Structure
• 刊名：Journal of Non-Crystalline Solids
• 出版年：2007
• 出版时间：15 October 2007
• 年：2007
• 卷：353
• 期：32-40
• 页码：3505-3509
• 全文大小：1003 K

文摘

The dynamic properties of molten CuI are studied by ab initio molecular-dynamics simulations. The frequency spectrum of the velocity auto-correlation function for Cu ions spreads over higher frequencies than 20 meV, which reflects a peculiar interaction between Cu ions. It is shown that the calculated dynamic structure factors are in good agreement with the recent inelastic X-ray scattering experiments. The narrowing in the partial dynamic structure factors for Cu and I ions is found at the wave number of about 1.0 and 1.8 Å⁻¹, respectively.