金属学报  1986, Vol. 22 Issue (2): 112-118

论文 本期目录 | 过刊浏览 |

冰晶石熔体结构的计算机模拟研究

徐驰;陈念贻;江乃雄;李庆芝;沈时英

中国科学院上海冶金研究所;中国科学院上海冶金研究所;上海计算技术研究所;上海计算技术研究所;东北工学院

COMPUTERIZED SIMULATION OF STRUCTURE OF CRYOLITE MELT

XU Chi; CHEN Nianyi (Shanghai Institute of Metallurgy; Academia Sinica); JIANG Naixiong; LI Qingzhi (Shanghai Institute of Computational Technology); SHEN Shiying (Northeast Institute of Technology; Shenyang)

徐驰;陈念贻;江乃雄;李庆芝;沈时英. 冰晶石熔体结构的计算机模拟研究[J]. 金属学报, 1986, 22(2): 112-118.
, , , , . COMPUTERIZED SIMULATION OF STRUCTURE OF CRYOLITE MELT[J]. Acta Metall Sin, 1986, 22(2): 112-118.

摘要 参考文献 相关文章 Metrics 全文: PDF(531 KB)   摘要: 用Monte Carlo法对冰晶石熔体结构作计算机模拟研究。计算了1283K的3NaF·AlF_3熔体中离子分布的各种偏径向分布函数和若干局部结构的表征函数。结果表明:冰晶石熔化后,AIF_63-中部分F-离子远离Al~(3+)离子,和Na~+离子组成xNa~+·yF-离子集团。AlF_63-部分解体成为可用AlF_4-,AlF_52-代表的局部结构。部分Al~(3+)通过Al-F-Al(氟桥)连接,组成Al_2F_7-等离子集团。计算还表明:冰晶石熔体中自由体积的分布不均匀,xNa~+·yF-集团内部以及AlF_4-和xNa~+·yF-之间缝隙较大。 Abstract：The structure of molten cryolite has been investigated by computerized simulation using Monte Carlo method. The radial distribution functions and some parameters describing the local structure of 3NaF·AlF_3 melt at 1283K have been calculated. It is concluded that a part of F~- ions in AlF_6~3-moves away from Al~(3+) ions after the melting of cryolite, forming xNa~+·yF~- clusters with Na~+ ions. The removal of a part of F~- from AlF_6~(3-) makes it disintegrated into some local structures like AlF_4~- or AlF_5~(2-). Some Al~(3+) ions are connected to each other by AlF-Al bridges, forming ionic clusters like Al_2F_7~-, etc. It is also concluded that the distribution of the free space in molten cryolite is not uniform. There are more fissures and holes in xNa~+·yF~- clusters and between AlF_4~- and xNa~+·yF~- clusters. 收稿日期: 1986-02-18      服务 把本文推荐给朋友 加入引用管理器 E-mail Alert RSS 作者相关文章 徐驰 陈念贻 江乃雄 李庆芝 沈时英 44.8K 链接本文: https://www.ams.org.cn/CN/      或      https://www.ams.org.cn/CN/Y1986/V22/I2/112 1 Grjotheim, K., Contribution to the Theory of the Aluminium Electrolysis, Kgl. Norske Videnskabers Selskabs Skrifter, nr. 5, 1956, F. Bruns Bokhandel, Trondheim, 1956． 2 Piontelli, R., Chim. Ind. (Milan), 22 (1940) , 501． 3 Holm, J.L., Inorg. Chem., 12 (1973) , 2062． 4 #12 5 Dewing, E.W., Metall. Trans., 3 (1972) , 495． 6 Inman, D., et al, Ionic Liquids, Plenkm Press, New York. 1981． p. 27． 7 Metropolis, N., et al, J.Chem. Phys., 21 (1953) , 1087． 8 Solomons, C., et al, J. Chem. Phys., 49 (1968) , 445． No related articles found! Viewed Full text Abstract Cited   Shared      Discussed