标题:Structural, thermodynamics and dynamics properties of Fe-Ni melts with different EAM models
作者:Fang, Teng; Wang, Li; Qi, Yu
通讯作者:Wang, L
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
出版年:2013
卷:750-752
页码:579-582
DOI:10.4028/www.scientific.net/AMR.750-752.579
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.
收录类别:CPCI-S;EI;SCOPUS
WOS核心被引频次:1
资源类型:会议论文;期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84884859218&doi=10.4028%2fwww.scientific.net%2fAMR.750-752.579&partnerID=40&md5=64177c8ae81b6054c6e086fea4966578
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