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Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2
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作者 黄晓玉 程新路 +2 位作者 樊超磊 陈琼 苑晓丽 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2009年第3期310-314,340,共6页
The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state f... The shell-model molecular dynamics method was applied to simulate the melting temper- atures 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 temper- atures 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. 展开更多
关键词 Molecular dynamics simulation Melting temperature Equation of state HIGHPRESSURE
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