Modeling solute segregation in grain boundaries of binary substitutional alloys: Effect of excess volume
Modeling solute segregation in grain boundaries of binary substitutional alloys: Effect of excess volume
复制标题
模拟二元替代合金晶界中的溶质偏析：过量体积的影响
DOI：
10.1016/j.jallcom.2016.04.284
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发表时间：
2016-10
影响因子：
6.2
通讯作者：
Chen Y. Z.
中科院分区：
文献类型：
--
作者：
Gong M. M.;Liu F.;Chen Y. Z.
通过热力学模拟定量评价了晶界过剩体积对晶界溶质偏聚的影响。采用嵌入原子方法（EAM），在无规占位假设下，推导了面心立方（fcc）和体心立方（bcc）晶体结构二元置换体系的体相（晶粒内部）自由能和晶界自由能随组分、温度和原子体积的函数关系.根据体相和GB相的Helmholtz自由能曲线的平行切线结构，得到了GB相和体相之间的平衡溶质分布。通过模拟Cusingle键Ag（fcc）和W单键Nb（bcc）系统，预测了随着GB过量体积的增加，GB偏析增强。进一步计算了分凝焓和溶质富集比，与实验和模拟结果吻合较好。
The effect of excess volume in grain boundary (GB) on GB solute segregation was quantitatively evaluated by means of thermodynamic modeling. Helmholtz free energies of bulk (grain interior) and GBs in binary substitutional systems with fcc (face centered cubic) and bcc (body centered cubic) crystal structures were derived as functions of composition, temperature and atomic volume by applying Embedded-atom-method (EAM) to standard thermodynamic relations under random site occupation assumption. The equilibrium solute distribution between GBs and bulk was then obtained in terms of the parallel tangent construction between bulk and GB phases’ Helmholtz free energy curves. By modeling the Cusingle bondAg (fcc) and Wsingle bondNb (bcc) systems, an enhanced GB segregation with increased GB excess volume was predicted. The segregation enthalpy and the solute enrichment ratio were further calculated, showing good agreements with the experimental and simulated results.
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影响因子：
9.4
作者：
Chen, Y. Z.;Herz, A.;Li, Y. J.;Borchers, C.;Choi, P.;Raabe, D.;Kirchheim, R.
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DOI：
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期刊：
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