The local structure of β-BaB2O4 melt at 1400 K has been studied by usingthe method of molecular dynamics simulation. The radial functions simulated show agreelnent with the recent experimental results of X-ray diffra...The local structure of β-BaB2O4 melt at 1400 K has been studied by usingthe method of molecular dynamics simulation. The radial functions simulated show agreelnent with the recent experimental results of X-ray diffraction. The calculation of bondorder parameters indicates that the local structure of the melt can be described by themodel of linear combination of 0.11 tetrahedrons BO4 and 0.89 planar triangles BO3. Inthe process of crystal growth the existing of many planar triangles BO3 in the melt maybe favorable for the forming of planar boroxol rings B3O6 near the crystal interface. Thestatistics of rings and chains have been done and some isolated BO3, pyroborate B2O5,chain（－B－O－）n and isolated B3O6 rings are found in the melt which is in agreement withHTRS experimental results. A large （－B－O－）n network is also found and it is suggestedthat the planar BO3 units are mainly existed in the network but isolated.展开更多
文摘The local structure of β-BaB2O4 melt at 1400 K has been studied by usingthe method of molecular dynamics simulation. The radial functions simulated show agreelnent with the recent experimental results of X-ray diffraction. The calculation of bondorder parameters indicates that the local structure of the melt can be described by themodel of linear combination of 0.11 tetrahedrons BO4 and 0.89 planar triangles BO3. Inthe process of crystal growth the existing of many planar triangles BO3 in the melt maybe favorable for the forming of planar boroxol rings B3O6 near the crystal interface. Thestatistics of rings and chains have been done and some isolated BO3, pyroborate B2O5,chain（－B－O－）n and isolated B3O6 rings are found in the melt which is in agreement withHTRS experimental results. A large （－B－O－）n network is also found and it is suggestedthat the planar BO3 units are mainly existed in the network but isolated.
