Embedded atom method potentials for alkali metals

作者：Belashchenko D K^*

来源：Inorganic Materials, 2012, 48(1): 79-86.

DOI：10.1134/S0020168512010037

The embedded atom method potentials calculated earlier for liquid lithium, sodium, potassium, rubidium, and cesium and presented in the form of tables are corrected and represented in a unified analytical form. When the parameters of the potential are adjusted using the known temperature dependence of the melt density along the melting line of the metal, the actual energy rises more rapidly than the simulated energy as the critical point is approached. The likely reason for the discrepancy is the thermal contribution of the electron gas to the energy of the metal. The discrepancy between the simulated energy and the actual energy of the metal at high temperatures can be considerably reduced by taking into consideration the thermal excitation energy of the electrons.

• 出版日期2012-1