Molecular-Dynamics Simulation of the High-Pressure Properties of Rubidium

作者：Belashchenko D K^*

来源：High Temperature, 2010, 48(5): 646-658.

DOI：10.1134/S0018151X10050056

An embedded-atom potential for rubidium has been calculated with the parameters chosen with the use of the results of the static tests at a temperature of 300 K and pressures up to 45 GPa, as well as the results of the shock tests at pressures up to 39 GPa. The molecular-dynamics simulation has been performed for temperatures of 300-10 000 K and pressures up to similar to 94 GPa. The potential determined from the shock-test data does not provide complete agreement with the static data for 300 K. The pressure, energy, and specific heats C (V) and C (p) have been calculated for the compression up to 20% of the normal pressure and for temperatures up to 10 000 K. The derivative (a,p/a,T) (V) is positive for all of the molar-volume and temperature values except for a compression ratio of 30%. Compression up to a factor of 2.5 or more is accompanied by the partial amorphization of the models, which is enhanced with heating. The calculations of the temperature along the Hugoniot curve under the assumption that the Gruneisen parameter and adiabatic compression modulus are independent of the temperature provide an incorrect molar-volume dependence of the pressure at 0 K.

• 出版日期2010-10