摘要
Molecular dynamics simulations of the x CaO (1- x )SiO 2 melts ( x varying with the composition of melt) were performed to achieve some structural information. It is found that the first peak positions of Si Si, Si O and O O partial radial distribution functions RDFs(3.165 ?, 1.612 ? and 2.6 ?)agree very well with those of x ray diffraction experiments. The discovered relation of coordinate number N Si Si ( r 0) with the molar ratio of CaO is linear and the slope is -0.056 17. The average bond lengths of Si O b and Si O nb are 1.6275～1.630 ? and 1.595～1.60 ?, respectively. Both distribution curves of the angles O Si O and Si O Si show one peak. For the distribution of angle O Si O the positions of the peaks are just a little less than the typical tetrahedral angle 109.5°. And for angle Si O Si the positions of peaks fluctuate in the range from 148° to 151°. At last, the distribution of five Si O tetrahedra was obtained and discussed.
Molecular dynamics simulations of the x CaO (1- x )SiO 2 melts ( x varying with the composition of melt) were performed to achieve some structural information. It is found that the first peak positions of Si Si, Si O and O O partial radial distribution functions RDFs(3.165 ?, 1.612 ? and 2.6 ?)agree very well with those of x ray diffraction experiments. The discovered relation of coordinate number N Si Si ( r 0) with the molar ratio of CaO is linear and the slope is -0.056 17. The average bond lengths of Si O b and Si O nb are 1.6275～1.630 ? and 1.595～1.60 ?, respectively. Both distribution curves of the angles O Si O and Si O Si show one peak. For the distribution of angle O Si O the positions of the peaks are just a little less than the typical tetrahedral angle 109.5°. And for angle Si O Si the positions of peaks fluctuate in the range from 148° to 151°. At last, the distribution of five Si O tetrahedra was obtained and discussed.
出处
《中国有色金属学会会刊：英文版》
CSCD
2002年第6期1218-1223,共6页
Transactions of Nonferrous Metals Society of China
基金
Projects(5 983 2 0 80 5 98740 16)supportedbytheNationalNaturalScienceFoundationofChina
