摘要
采用 Monte Carlo(MC)法研究了 NaF,LiF 和NaCl 熔体的微观结构。径向分布函数统计结果表明,在 LiF熔体中阳、阴离子(Li^+和F^-)结构紧密,而在NaF 和NaCl 中则较为松散。文中依据实验结果比较了“拟晶格”模型、“空穴”模型和“胞腔自由体积”模型的差异,发现平衡态的势能 IgE与表面张力成线性关系,这也许是联系MC法和“空穴”模型的一个线索。
The microstructures of NaF, LiF and NaCl melts were investigated usingMonte Carlo(MC) method by means of computer simulation. It is found that asa statistical result of radial distribution functions, Li^+ and F^- ions in Li·yFmelt are structured compactly but relatively loose in Na.mF and Na.nCl meltsBased on simulation test results, the diserepancies between such three modelas 'quasi--lattice', 'hole' and 'free volume of cell' are compared and discussed,thus finding a linear relationship between the potential energy IgE and thesurface tension of melts. Maybe the study provides further with a clue toconnect MC method with 'hole'model.
