Atomistic simulation of α-Fe(100)-lead-bismuth eutectic (LBE) solid-liquid interface

Behaviors of body centered cubic (bcc) Fe(100)-liquid lead-bismuth eutectic (LBE) solid-liquid interface have been studied by classical molecular dynamics simulation (MD) with embedded-atom model potential under anaerobic conditions. Both static and dynamic simulation results indicate that Fe atoms prefer to bind with Bi atoms rather than Pb atoms. Trajectories of Bi and Pb perpendicular to the interface show obvious thermal vibrations of both liquid components at the time scale of about 0.9 ns for atoms Bi, and about 0.3 ns for atoms Pb, respectively. Temperature effect on penetration of liquid atoms into bulk Fe and dissolution of Fe into liquid in the solid-liquid interface system show that interactions between the bcc Fe(100) and liquid LBE mount perceptibly in the temperature range of 823 to 873 K. This result indicates that the critical temperature of the interaction between the bcc Fe(100) and liquid LBE is between 823 K and 873 K, which is consistent with the designed operating temperature for LBE coolant.