| 冰晶石溶液结构的计算机模拟 |
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| 引用本文： | 谢刚,邱竹贤,徐驰,陈念贻. 冰晶石溶液结构的计算机模拟[J]. 东北大学学报(自然科学版), 1989, 0(6) |
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| 作者姓名： | 谢刚 邱竹贤 徐驰 陈念贻 |
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| 作者单位： | 东北工学院(谢刚，邱竹贤)，中国科学院上海冶金研究所(徐驰)，中国科学院上海冶金研究所(陈念贻) |
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| 摘 要： | 用蒙特卡洛法计算机模拟研究了 2.7NaF·AlF_3系熔液结构。计算结果表明:熔液中 Al~(3+)离子的第一配位数平均为4个F~-离子,熔液中的主要质点因此是 AlF_4~-离子。此外在未分解的 AIF_6~(3-)离子中存在比较稳定的 AlF_3 由于质点间的交互作用还形成 Al_2F_7~-离子。
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| 关 键 词： | 冰晶石熔液 蒙特卡洛法 计算机模拟 |
Computer Simulation for the Structure of Cryolite Melts |
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| Xie Gang,Qiu,Zhuxian. Computer Simulation for the Structure of Cryolite Melts[J]. Journal of Northeastern University(Natural Science), 1989, 0(6) |
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| Authors: | Xie Gang Qiu Zhuxian |
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| Affiliation: | Xie Gang;Qiu;Zhuxian |
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| Abstract: | The structure of cryolite melts was studied using Monte Carlo method withcomputer simulation. It was found that in the 2.7 NaF--AlF_3 melts system themean value of first coordination number of F~- ions around Al~(3+) ion is 4, andtherefore the species presented in melts are mainly the AlF_4~- ions. In addition,there are some rather stable AlF_3 in the undissociated AlF_6~(3-) complex ions, andAI_2F_7~- ions are also formed due to the interactions among various species. |
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| Keywords: | cryolite melte Monte Carlo method computer simulation |
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