合金元素在fcc-Fe/NbX(X=C,N)界面的偏析及影响

doi:10.13251/j.issn.0254-6051.2022.04.009

金属热处理 ›› 2022, Vol. 47 ›› Issue (4): 57-62.DOI: 10.13251/j.issn.0254-6051.2022.04.009

合金元素在fcc-Fe/NbX(X=C,N)界面的偏析及影响

杨静¹, 董楠¹, 姜周华², 韩培德¹

1.太原理工大学材料科学与工程学院, 山西太原 030024;
2.东北大学冶金学院, 辽宁沈阳 110004

收稿日期:2021-11-27 修回日期:2022-01-07 出版日期:2022-04-25 发布日期:2022-05-19
通讯作者: 韩培德,教授,博士生导师, E-mai: hanpeide@126.com
作者简介:杨静(1997—),女,硕士研究生,主要研究方向为金属热处理及计算模拟,E-mail: yangjingtyut@126.com。
基金资助:
国家自然科学基金(U1860204);山西省自然科学基金(201801D221125)

Segregation and influence of alloying elements at fcc-Fe/NbX (X=C, N) interface

Yang Jing¹, Dong Nan¹, Jiang Zhouhua², Han Peide¹

1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan Shanxi 030024, China;
2. School of Metallurgy, Northeastern University, Shenyang Liaoning 110004, China

Received:2021-11-27 Revised:2022-01-07 Online:2022-04-25 Published:2022-05-19

摘要/Abstract

摘要： 基于密度泛函理论(DFT)第一性原理方法,研究了Si、Ni、Mn、Cr、Mo在fcc-Fe/NbX (X=C, N)界面的偏析行为,并分析了合金元素偏析对界面体系的影响。结果表明,fcc-Fe/NbN界面结合强度相较于fcc-Fe/NbC界面结合强度略有提升;Si稳定存在于Fe基体中,Ni、Mn在界面有轻微偏析倾向,Cr、Mo在界面和NbX (X=C,N)内均存在偏析,其中,Mo向界面偏析倾向更大;Cr、Mo偏析在fcc-Fe/NbC界面一定程度上降低了界面的结合能力,但体系稳定性有所提升,Cr、Mo偏析在fcc-Fe/NbN界面一定程度上提高了界面的结合能力,但Mo使得体系稳定性下降。

关键词: 合金元素, fcc-Fe/NbX (X=C, N)界面, 界面偏析, 第一性原理

Abstract: Based on the first-principles method of density functional theory (DFT), the segregation behavior of Si, Ni, Mn, Cr, and Mo at the fcc-Fe/NbX (X=C, N) interface was studied, and the influence of alloying element segregation on interface system was analyzed. The results show that the bonding strength of the fcc-Fe/NbN interface is slightly improved compared to that of the fcc-Fe/NbC interface. Si exists stably in the Fe matrix, Ni and Mn have a slight tendency to segregate at the interface, and Cr and Mo segregate in the interface and NbX (X=C, N). Among them, Mo has a greater tendency to segregate toward the interface. The segregation of Cr and Mo at the fcc-Fe/NbC interface reduces the bonding ability of the interface to a certain extent, but the stability of the system is improved. The segregation of Cr and Mo at the fcc-Fe/NbN interface improves the bonding ability of the interface to a certain extent, but Mo reduces the stability of the system.

Key words: alloying element, fcc-Fe/NbX (X=C, N) interface, interface segregation, first-principles

中图分类号:

TG142.71

杨静, 董楠, 姜周华, 韩培德. 合金元素在fcc-Fe/NbX(X=C,N)界面的偏析及影响[J]. 金属热处理, 2022, 47(4): 57-62.

Yang Jing, Dong Nan, Jiang Zhouhua, Han Peide. Segregation and influence of alloying elements at fcc-Fe/NbX (X=C, N) interface[J]. Heat Treatment of Metals, 2022, 47(4): 57-62.

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合金元素在fcc-Fe/NbX(X=C,N)界面的偏析及影响

Segregation and influence of alloying elements at fcc-Fe/NbX (X=C, N) interface

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