标题：Structural, thermodynamics and dynamics properties of Fe-Ni melts with different EAM models
作者：Fang, Teng; Wang, Li; Qi, Yu
作者机构：[Fang, Teng; Wang, Li; Qi, Yu] Shandong Univ, Sch Mech Elect & Informat Engn, Weihai 264209, Peoples R China.
会议名称：3rd International Conference on Advanced Engineering Materials and Technology (AEMT 2013)
会议日期：MAY 11-12, 2013
来源：ADVANCED ENGINEERING MATERIALS III, PTS 1-3
关键词：Molecular dynamics simulation; mixing behavior; demixing behavior; Fe-Ni; melt
摘要：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. Bonny's model and Zhou's model respectively. The mixing of enthalpy with G. Bonny's EAM is positive in the whole concentration range. While the different mixing behavior with a slightly negative mixing of enthalpy based on Zhou's 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. Bonny's model and Zhou's model. In this work, Fe-Ni melts show different mixing behavior based on the two different EAM models.