Structure of fluid Rb: Ab initio molecular-dynamics simulations

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• 作者：Fuyuki Shimojo ; Masaru Aniya ; Kozo Hoshino ; Y. Zempo
• 关键词：Liquid alloys and liquid metals ; Modeling and simulation ; Structure ; Thermal properties ; X-rays
• 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：3492-3494
• 全文大小：199 K

文摘

The structural and electronic properties of fluid Rb are studied by means of ab initio molecular-dynamics simulations. It is shown that our simulations successfully reproduce the static structures observed by recent X-ray diffraction experiments over a wide range of density. It is found that, in the fluid Rb with the density of 0.61 g/cm³, there exist atomic pairs whose distances show an oscillating behavior. The electronic states around these atomic pairs are discussed in detail.