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| 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) |
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Cite this article:
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). COMPUTERIZED SIMULATION OF STRUCTURE OF CRYOLITE MELT. Acta Metall Sin, 1986, 22(2): 112-118.
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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.
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Received: 18 February 1986
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