| 冰晶石-氧化铝熔体结构的计算机模拟研究 |
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| 引用本文： | 徐驰,陈念贻,江乃雄,倪素文.冰晶石-氧化铝熔体结构的计算机模拟研究[J].物理化学学报,1987,3(1):55-59. |
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| 作者姓名： | 徐驰 陈念贻 江乃雄 倪素文 |
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| 作者单位： | Shanghai Institute of Metallurgy; Academia Sinica;Shanghai Institnte of Computational Technology |
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| 摘 要： | 用Monte Carlo法对冰晶石-氧化铝系熔体结构作了计算机模拟研究。结果表明: 熔体中既有含“氧桥”和“氟桥”的“多核”离子集团, 如F3Al-O-AlF_3、F_3Al-AlF_3、F_3Al—F—AlF_3—F等; 也有“单核”离子集团如AlF_5~(2-)、AlOF_3~(2-)等。熔体中还存在较松散的xNa~+·yF~-离子集团。熔体中不存在AlO_2~-或AlO_3~(3-)集团。
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| 收稿时间： | 1985-10-22 |
| 修稿时间： | 1986-04-15 |
COMPUTERIZED SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELTS |
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| Xu Chi,Chen Nainyi,Jiang Naixiong,Ni Suwen.COMPUTERIZED SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELTS[J].Acta Physico-Chimica Sinica,1987,3(1):55-59. |
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| Authors: | Xu Chi Chen Nainyi Jiang Naixiong Ni Suwen |
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| Institution: | Shanghai Institute of Metallurgy; Academia Sinica;Shanghai Institnte of Computational Technology |
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| Abstract: | The structure of cryolite-alumina melt has been simulated by Monte Carlo method.It has been found that there exist poly-nuclear ionic clusters with oxygen- bridge or flourine-bridge, such as F_3Al-O-AIF_3, F_3lA—F—AlF_3—F, etc., as well as mono-nuclear ionic clusters such as AlF_5~(2-), AlOF_3~(2-),etc. The melt contains also loose ionic clusters of xNa~+·yF~-. The existence of AlO_2~- or AlO_3~(3-)has been dis- proved by computerized simulation. |
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