Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2
- Received Date: 2008-12-15
Abstract: The shell-model molecular dynamics method was applied to simulate the melting temperatures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state for SrF2 and BaF2 over the pressure range of 0.1 MPa-3 GPa and 0.1 MPa-7 GPa. Compared with previous results for equations of state,the maximum errors are 0.3% and 2.2%, respectively. Considering the pre-melting in the fluorite-type crystals, we made the necessary corrections for the simulated melting temperatures of SrF2 and BaF2. Consequently, the melting temperatures of SrF2 and BaF2 were obtained for high pressures. The melting temperatures of SrF2 and BaF2 that were obtained by the simulation are in good agreement with available experimental data.
|Citation:||Xiao-yu Huang, Xin-lu Cheng, Chao-lei Fan, Qiong Chen, Xiao-li Yuan. Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2[J]. Chinese Journal of Chemical Physics , 2009, 22(3): 310-314. doi: 10.1088/1674-0068/22/03/310-314|