物理化学学报 >> 1993, Vol. 9 >> Issue (05): 627-629.doi: 10.3866/PKU.WHXB19930511

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铝酸钠熔体Monte Carlo法计算机模拟研究

徐驰; 李明; 陈念贻   

  1. 中国科学院上海冶金研究所，上海 200050
  • 收稿日期:1992-04-13 修回日期:1992-06-27 发布日期:1993-10-15
  • 通讯作者: 徐驰

Computerized Simulation of the Structure of NaAlO2 Melts

Xu Chi; Li Ming; Chen Nian-Yi   

  1. Shanghai Institute of Metallurgy, Academia Sinica, Shanghai 200050
  • Received:1992-04-13 Revised:1992-06-27 Published:1993-10-15
  • Contact: Xu Chi

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摘要： 用计算机Monte Carlo法研究铝酸钠熔体结构. 计算了径向分布函数和局部结构. 表明NaAlO_2熔体是由畸变的共隅AlO_4四面体离子集团、Na~+离子和xNa~+·yO~(2-)离子集团所组成.

关键词: 铝酸钠熔体, 计算机模拟, Monte Carlo法

Abstract: The structure of NaAlO_2 melt has been studied by computer simulation using Monte Carlo method. The RDF and local structure are obtained by calculation. It has been found that the NaAlO_2 melt consists of ionic clusters formed by sharing the corners of AlO_4 tetrahedra, sodium ions and xNa~+·yO~(2-) clusters.

Key words: NaAlO2 melts, Computerized simulation, Monte Carlo method