tailieunhanh - Structural simulation of Mg2SiO4 under compression

The microstructure in Mg2SiO4 glass under high compression is studied by molecular dynamic method. This work revealed the correlation between pair radial distribution functions (PRDF) of Si-Si pair and bond angle distribution (BAD) of Si-O-Si and focus on clarifying the split peak of Si-Si PRDF. Moreover, visualizing the bonds of Si-Si at different pressures show changing of Si-Si bonds with pressure. In particularly, as increasing pressure, it forms corner-sharing, edge-sharing and face-sharing bond between SiOx coordination units results in the first peak splitting of c. The results of Si-Si’s PRDF have also been analyzed and explained in detail. |