XIE Gang
,
QIU Zhuxian
,
XU Chi
,
CHEN Nainyi Northeast University of Technology
,
Shenyang
,
China. Shanghai Institute of Metallurgy
,
Academia Sinica
,
Shanghai
,
China. To whom correspondence should be addressed.
材料科学技术（英）
Monte Carlo calculations were performed on liquid ionic solution of saturated alumina in cryolite melt containing a total of 205 ions. The local structure and radial distribution functions of the melt were computerized by Monte Carlo method at 1283 K. It has been found that there exist the complex ionic clusters such as AlOF_3~(2-), AlOF_4~(3-), AlF_4~-, AlF_5~(2-), AlOF_2~- etc., as well as oxygen-bridge and flourine-bridge ionic clusters. In the melt studied, Al~(3+) ions tend to have preferential even coordination number of 4F~- ions.
关键词:
Monte Carlo method
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