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合金元素在NbC/fcc-Fe界面的偏析行為和硼的影響
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1.太原理工大學(xué) 材料科學(xué)與工程學(xué)院，山西 太原 030024;2.東北大學(xué) 冶金學(xué)院，遼寧 沈陽(yáng) 110004

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基金項(xiàng)目:

National Natural Science Foundation of China (Grant No. U1860204, No. 51871159), the Natural Science Foundation of Shanxi province (Grant No. 201801D221125), and Shanxi Engineering Technology Research Center for Energy Materials & Analysis and Testing.


Segregation Behavior of Alloying Elements at NbC/fcc-Fe Interface and Effects of Boron
Author:
Affiliation:

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

Fund Project:

National Natural Science Foundation of China (U1860204, 51871159); Natural Science Foundation of Shanxi Province (201801D221125)

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    摘要:

    基于密度泛函理論（DFT）的第一性原理方法，研究了Si、Ni、Mn、Cr、Mo在NbC/fcc-Fe界面的偏析行為，以及B對(duì)合金元素界面偏析行為的影響。結(jié)果表明，Cr和Mo可以穩(wěn)定存在于界面和NbC中； Mo 更傾向于在界面和 NbC 中偏析； Ni和Mn在界面上有輕微的偏析傾向。另外，Mo 容易偏析到 NbC 中形成復(fù)合碳化物。當(dāng)Mo/Nb含量比小于2/3時(shí)，(Nb, Mo)C復(fù)合碳化物更穩(wěn)定，結(jié)合能更大，這應(yīng)該與Mo和C、Fe之間的強(qiáng)電子相互作用有關(guān)。當(dāng) B 摻雜到界面時(shí)， Mo 和 Cr 向界面偏析的趨勢(shì)被抑制。特別是B抑制了界面處Mo的偏析，從而提高了材料的耐蝕性。此外，B可使Ni、Mn趨于均勻分布在基體中。

    Abstract:

    Based on the first-principles method of density functional theory (DFT), the segregation behavior of Si, Ni, Mn, Cr, and Mo at the NbC/fcc-Fe interface was studied, and the influence of B on the segregation behavior of alloying elements was analyzed. The results show that Cr and Mo can stably exist in the interface and NbC. Mo tends to segregate in the interface and NbC; Ni and Mn have a slight tendency to interface segregation. Mo is easy to segregate into NbC to form composite carbides. When the Mo/Nb content ratio is less than 2/3, the (Nb, Mo)C composite carbide is more stable and the binding energy is greater, which should be related to the strong electronic interaction between Mo and C and between Mo and Fe. When B is doped to the interface, the tendency of Mo and Cr to segregate to the interface is suppressed, expecially the segregation of Mo at the interface, thereby improving the corrosion resistance of the material. In addition, B can make Ni and Mn tend to be uniformly distributed in the matrix.

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引用本文

楊靜,張翊,董楠,李花兵,韓培德,姜周華.合金元素在NbC/fcc-Fe界面的偏析行為和硼的影響[J].稀有金屬材料與工程,2022,51(6):2056~2062.[Yang Jing, Zhang Yi, Dong Nan, Li Huabing, Han Peide, Jiang Zhouhua. Segregation Behavior of Alloying Elements at NbC/fcc-Fe Interface and Effects of Boron[J]. Rare Metal Materials and Engineering,2022,51(6):2056~2062.]
DOI：10.12442/j. issn.1002-185X.20210285

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  • 收稿日期:2021-04-02
  • 最后修改日期:2022-01-04
  • 錄用日期:2022-01-29
  • 在線發(fā)布日期: 2022-06-29
  • 出版日期: 2022-06-29