Structural, Thermodynamics and Dynamics Properties of Fe-Ni Melts with Different EAM Models

Abstract

Molecular dynamics (MD) simulation has been performed to explore the microstructure, thermodynamics and dynamics properties of liquid Fe-Ni alloy based upon two different embedded atom method (EAM) models. The calculated PCFs with two EAM models are good agreement with the experimental values. While the calculated Scc (q) of Bhatia-Thornton (B-T) structure factor (SF) shows different behavior: a sharp increasing and a small one at lower q from G. Bonnys model and Zhous model respectively. The mixing of enthalpy with G. Bonnys EAM is positive in the whole concentration range. While the different mixing behavior with a slightly negative mixing of enthalpy based on Zhous model, which is consistent with the experimental results, is observed. Density and diffusion coefficients of liquid Fe-Ni as a function of composition show the same tendency based on both G. Bonnys model and Zhous model. In this work, Fe-Ni melts show different mixing behavior based on the two different EAM models.