| 冰晶石—氧化铝熔体结构的Monte Carlo模拟 |
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| 引用本文： | 谢刚,邱竹贤.冰晶石—氧化铝熔体结构的Monte Carlo模拟[J].应用化学,1990,7(3):39-42. |
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| 作者姓名： | 谢刚 邱竹贤 |
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| 作者单位： | 东北工学院，东北工学院 沈阳 110006，沈阳 110006 |
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| 摘 要： | 用Monte Carlo法计算机模拟研究了冰晶石-氧化铝熔体结构。计算了熔体中各种离子的偏经向分布函数、若干局部结构的表征函数以及熔体中各种离子的位能分布。
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| 关 键 词： | 冰晶石 氧化铝 熔体 结构 |
| 收稿时间： | 1989-06-30 |
MONTE CARLO SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELT |
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| Xie Gang,Qiu Zhuxian Northeast University of Technology,Shenyang.MONTE CARLO SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELT[J].Chinese Journal of Applied Chemistry,1990,7(3):39-42. |
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| Authors: | Xie Gang Qiu Zhuxian Northeast University of Technology Shenyang |
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| Institution: | Xie Gang,Qiu Zhuxian Northeast University of Technology,Shenyang 110006 |
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| Abstract: | A structure model of cryolite-alumina melt was calculated with Monte Carlo methodecomputer simulation. The local structure and radial distribution functions of the molten saltwere computed at 1283 K. In the melt, Al~(3 ) tended to have preferential even coordinationnumber 3,1 with F~-. It has been found that there exist complex ions such as AlF~(4-),AlOF_3~(2-), AlOF_2~-, AlF_5~(2-), AlF_3. There also exist oxygenbridgeAlF_3-O-AlF_3]~(2-) and flo-urien bridge F_3Al-F-AlF_3]~- ionic clusters due to mutual reactions between various speciesin the molten cryolite-alumina. |
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| Keywords: | cryolite-alumina Monte Carlo simulation radial distribution function potential energy distribution |
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