Modified Lennard-Jones potentials for Cu and Ag based on the dense gaslike model of viscosity for liquid metals

作者：Zhang Y N; Wang L^*; Morioka S; Wang W M

来源：Physical Review B, 2007, 75(1): 014106.

DOI：10.1103/PhysRevB.75.014106

Based on the dense gaslike model of viscosity, we have obtained the modified Lennard-Jones potentials suitable for studying the liquid structure of Cu and Ag. Experimental data considered in deriving the potentials include the liquid density, viscosity, and pair correlation function. The energy and structural properties of liquid Cu and Ag in cooling processes have been studied via molecular dynamics simulations, exhibiting correct trends as a function of temperature. Calculated results are comparable with those derived by Johnson';s embedded-atom method (EAM) and effective pair potential. The differences between potential energy derived by pair potentials and calculations from EAM model may be attributed to the neglect of the electron background energy in pair potentials. The results also reveal that the uncertainty of experimental data affects greatly the accuracy of the pair potential.

• 出版日期2007-1
• 单位山东大学