Computer simulation of liquid metals
National University of Science and Technology "MISIS", Leninskii prosp. 4, Moscow, 119049, Russian Federation
Methods for and the results of the computer simulation of liquid metals are reviewed. Two basic methods, classical molecular dynamics with known inter-particle potentials and the ab initio method, are considered. Most attention is given to the simulation results obtained using the Embedded Atom Model (EAM). The thermodynamic, structural and diffusion properties of liquid metal models under normal and extreme (shock) pressure conditions are considered. Liquid metal simulation results for the elements of Groups I–IV, a number of transition metals and some binary systems (Fe—C, Fe—S) are examined. The possibilities for the simulation to account for the thermal contribution of delocalized electrons to energy and pressure are considered. Solidification features of supercooled metals are discussed.