Fe_2B合金在液锌中腐蚀的分子动力学模拟  

Molecular dynamics simulation of the corrosion precess of Fe_2B alloy in liquid zinc

作　　者：李栾菊 吴海耀 马瑞娜[3] 武建军[3] 曹晓明[3] 

机构地区：[1]河北工业职业技术学院机电工程系,河北石家庄050000 [2]天津大沽机电设备安装工程有限公司,天津300450 [3]河北工业大学材料科学与工程学院,天津300130

出　　处：《河北工业大学学报》2014年第2期66-71,共6页Journal of Hebei University of Technology

基　　金：国家高技术研究发展计划(863计划)(SS2013AA031005);天津市科技支撑重点项目(12ZCDGGX49100)

摘　　要：采用分子动力学方法研究Fe2B在800 K液锌中的腐蚀过程.模拟计算了体系的双体相关函数以及腐蚀界面原子的浓度随时间的变化.结果表明,腐蚀过程固液界面向固体一侧移动.整个腐蚀过程以锌原子的扩散为主;腐蚀初始阶段,锌原子首先溶解、扩散到Fe2B中,初始阶段含锌量较低时仍为Fe2B晶体结构;随着腐蚀时间的延长,含Zn浓度超过一定限度的Fe2B逐渐溶解、扩散到液锌中;计算结果与实验结果相符.The corrosion process of Fe2B in liquid zinc at 800 K was investigated by means of the molecular dynamics （MD） technique. Simulations on the partial -distribution functions and atomic concentration at corrosion interface with corrosion time were studied. The results show that the interface between solid and liquid moves to the solid phase in corrosion process. Diffusion of zinc atoms plays a key role during the corrosion process. Zinc atoms diffuse to the Fe2B at the initial corrosion stage, and the Fe2B crystal structure keeps original when the concentration of zinc is low. The Fe2B gradually dissolves to the liquid zinc after the concentration of zinc exceeds a certain limit and the calculated results are found to agree with the experiments.

关 键 词：分子动力学模拟 腐蚀 Fe2B 液锌 双体相关函数 

分 类 号：TG171[金属学及工艺—金属表面处理]