Rheological and structural characterization of liquid iron using equilibrium and nonequilibrium molecular dynamics simulations

J Shelton, PHYSICAL REVIEW B, 110, 184305 (2024).

DOI: 10.1103/PhysRevB.110.184305

Using classical equilibrium and nonequilibrium molecular dynamics simulations together with an optimized, many-body embedded atom model EAM potential, the shear viscosity of liquid iron is calculated over the entire range of temperatures within which it is in its liquid phase and over a range of shear rates. The radial distribution function is also calculated for each of these molecular simulation systems. The validity of the results is assessed against computational, experimental, and theoretical observations. The shear viscosity obtained from equilibrium molecular dynamics simulations may not be a sufficient representation of actual values due to the combined effects of temperature and shear rate. Shear dilatant behavior was also observed at higher shear rates and could impact the local structure of liquid iron and the resulting flow dynamics.

Return to Publications page