Theoretical Prediction of Grain Boundary Segregation Using Nano-Polycrystalline Grain Boundary Model

被引：9
|
作者：
Ito, Kazuma [1 ,2 ]
Sawada, Hideaki [2 ]
Ogata, Shigenobu [1 ,3 ]
机构：
[1] Osaka Univ, Grad Sch Engn Sci, Dept Mech Sci & Bioengn, Suita, Osaka 5608531, Japan
[2] Nippon Steel Corp Ltd, Adv Technol Res Labs, Amagasaki, Hyogo 6600891, Japan
[3] Kyoto Univ, Ctr Elements Strategy Initiat Struct Mat ESISM, Kyoto 6068501, Japan
来源：
JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS | 2020年 / 84卷 / 07期
关键词：
grain boundary; segregation; steel; theoretical prediction; atomic modeling; iron alloys; SOLUTE SEGREGATION; EMBRITTLEMENT; PHOSPHORUS; ENERGIES; CARBON; CONSTRUCTION; INTERFACES; TRANSITION; SPECTRUM; METALS;
D O I：
10.2320/jinstmet.J2020005
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
The importance of controlling grain boundary (GB) segregation is increasing with the strengthening of steel. In this study, a theoretical prediction method for the amount of GB segregation for a solute element in polycrystals, is established. In this prediction method, a nanopolycrystalline GB model for simulating GBs in polycrystals is developed, and the segregation energy of a solute element is calculated comprehensively for all atomic sites constituting the GB model by using an interatomic potential. From the obtained segregation energies, the segregation amount of the solute element at each atomic site is determined. Subsequently, each atomic site is classified for based on its distance from the GB center, and averaged to calculate the segregation profile of the solute element for that distance from the GB center. By applying this method to the GB segregation of P in bcc-Fe and comparing its results with experimental findings, it is determined that this prediction method can attain a good prediction accuracy.
引用
收藏
页码：237 / 243
页数：7
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