The polarization effects on the structures of the MCl2 melts -: Molecular dynamics simulation study

被引:0
作者
Wu, YQ [1 ]
Huang, SP [1 ]
You, JL [1 ]
Jiang, GC [1 ]
Xu, KD [1 ]
机构
[1] Shanghai Univ, Shanghai Enhanced Lab Ferromet, Shanghai 200072, Peoples R China
来源
PROCEEDINGS OF THE 6TH INTERNATIONAL SYMPOSIUM ON MOLTEN SALT CHEMISTRY AND TECHNOLOGY | 2001年
关键词
polarization effects; molecular dynamics; chlorides; structure;
D O I
暂无
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
Molecular dynamics simulations of the ionic melts Of MCl2 (divalent chlorides of alkaline earth) with polarizable- (PIM) and rigid-ionic (RIM) models were carried out. The polarization effects on the chloride molten structure were displayed by the comparison of the partial radial distribution functions g(ij)(r), partial structure factors S-ij(k) and dynamic properties. The calculated results based on PIM agree with the experiments better than that of RIM. It has also been found that the polarization, effect became stronger along with the radii decreasing of cations from Ba2+ to Mg2+. The most noteworthy change for dynamic properties is that the infrared vibration spectra is very sensitive to the polarization effect, from a big peak in the RIM model divided into the two peaks and a shoulder in the PIM model.
引用
收藏
页码:359 / 365
页数:7
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