Ab initio based modeling of interfacial segregation at Cu-rich precipitates in Fe-Cu-Ni alloys

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

卷:456

Article

Wang, Yi¹  Yin, Jian¹  Hou, Huaiyu¹  Hu, Shenyang²  Liu, Xiangbing³  Xue, Fei³  Henager, Chuck H., Jr.²  Wang, Jingtao¹ 

[1] Nanjing Univ Sci & Technol, Nanjing, Jiangsu, Peoples R China

[2] Pacific Northwest Natl Lab, Richland, WA 99352 USA

[3] Suzhou Nucl Power Res Inst, Suzhou, Peoples R China

关键词: Cu-rich precipitates;    Interfacial segregation;    Fe-Cu-Ni alloys;    Ab initio based modeling;   

DOI  :  10.1016/j.nimb.2019.06.035

来源: Elsevier

【 摘 要 】

Ni segregation at the interfaces of Cu-rich precipitates in Fe-Cu-Ni alloys is investigated using ab initio based models with Monte Carlo simulations and density functional theory calculations. It is demonstrated that Ni segregation decreases with increasing temperature and increases in proportion to global Ni concentration. The predicted Ni segregation profiles are in quantitative agreement with experiments. Analysis show that both the temperature dependent alloy energetics and the configurational entropy are important for predicting Ni segregation. The results also reveal that Ni segregation reduces the interfacial structure stability, especially at low temperatures and with high global Ni concentrations, which could be used to explain the Ni enhanced hardening in Fe-Cu-Ni alloys.

【 授权许可】

Free