Application of the embedded atom model to liquid metals: Liquid mercury

The procedure is suggested for the calculation of the embedded atom potential for a liquid metal, which involves the use of diffraction data on the structure of material in the vicinity of the melting point. The procedure is used for mercury at temperatures from 293 to 1803 K. The data on the structure of mercury at 293 K and the thermodynamic properties of mercury at 293 and 1673 K are used in selecting the parameters of embedded atom potential. The calculated critical temperature for mercury is close to the actual value of -1750 K. The self-diffusion coefficients increase with temperature by the power law. The variation of the structure characteristics of liquid metal with the temperature increasing by several hundred degrees is described correctly. However, at temperatures above 1000 K, the predicted structure of models differs appreciably from the actual structure. These differences are explained by the dependence of the real potential of interparticle interaction of mercury on density during the metal-nonmetal transition occurring in the case of heating.