First-principles study of bcc-Fe/ε-cu interface with different Ni contents

被引：0

作者：

Wang H. ^{[1
,2
]}

Gao X. ^{[1
,3
]}

Ren H. ^{[1
,2
]}

Li D. ^{[1
,2
]}

Liu Z. ^{[1
]}

机构：

[1] School of Material and Metallurgy, Inner Mongolia University of Science and Technology, Baotou

[2] Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Baotou

[3] Beris Engineering and Research Corporation, Baotou

来源：

| 1600年 / Editorial Office of Chinese Journal of Rare Metals卷 / 40期

关键词：

bcc-Fe; Cu; First-principles; Ni;

D O I：

10.13373/j.cnki.cjrm.2016.01.015

中图分类号：

学科分类号：

摘要：

The influence of Ni on the bcc-Fe/ε-Cu interface was investigated by means of first-principles calculations based on the density functional theory (DFT). To identify the most preferred energetic site for Ni atom, the atom model of ε-Cu precipitation in bcc-Fe was built, the segregation energies of Ni atom at different sites of bcc-Fe/ε-Cu interface was calculated, and the effect of Ni on the interfacial binding was discussed as well. From the calculations based on Rice-Wang model, it could be found that Ni atom induced enhancement effect on the interface when in the lowest segregation energy state. And the work of adhesion of the interface with Ni segregation was 286.7 mJ·m-2, higher than the Ni free one that was 279.8 mJ·m-2, which indicated that Ni segregation made the interface system more stable. The result of the calculated electronic structure showed that when Ni segregated at the bcc-Fe/ε-Cu interface, the electrons around Ni increased, and the orientation of electron clouds between Ni and its neighboring atoms was enhanced; at the meantime, the density of atoms (DOS) of Cu and Fe atom near the Ni atom moved to the bond state somewhat, which made the interface more stable. © Editorial Office of Chinese Journal of Rare Metals. All right reserved.

引用

页码：92 / 96

页数：4

共 21 条

[1] Othen P.J., Jenkins M.L., Smith G.D.W., High-resolution electron microscopy studies of the structure of Cu precipitations in α-Fe, Philosophical Magazine A, 70, 1, (1994)
[2] Deschamps A., Militzer M., Poole W.J., Precipitation kinetics and strengthening of a Fe-0.8 wt%Cu alloy, ISIJ International, 41, 2, (2001)
[3] Goodman S.R., Brenner S.S., Low R.J.J., An FIM-atom probe study of the precipitat ion of copper from iron 1.4 at pct copper, Metallurgical Transactions, 4, 10, (1973)
[4] Fine M.E., Isheim D., Origin of copper precipitation strengthening in steel, Scripta Materialia, 53, 1, (2005)
[5] Nogiwa K., Nita N., Matsui H., Quantitative analysis of the dependence of hardening on copper precipitate diameter and density in Fe-Cu alloys, Journal of Nuclear Materials, 367-370, (2007)
[6] Miller M.K., Russell K.F., Pareige P., Starink M.J., Thomson R.C., Low temperature copper solubilities in Fe-Cu-Ni, Materials Science and Engineering A, 250, 1, (1998)
[7] Zhang Z.W., Liu C.T., Wang X.L., Miller M.K., Ma D., Chen G., Williams J.R., Chin B.A., Effects of proton irradiation on nanocluster precipitation in ferritic steel containing fcc alloying additions, Acta Materialia, 60, 6-7, (2012)
[8] Heo Y.U., Kim Y.K., Kim J.S., Kim J.K., Phase transformation of Cu precipitates from bcc to fcc in Fe-3Si-2Cu alloy, Acta Materialia, 61, 2, (2013)
[9] Zhang C., Enomoto M., Study of the influence of alloying elements on Cu precipitation in steel by non-classical nucleation theory, Acta Materialia, 54, 16, (2006)
[10] Isheim D., Gagliano M.S., Fine M.E., Seidman D.N., Interfacial segregation at Cu-rich precipitates in a high-strength low-carbon steel studied on a sub-nanometer scale, Acta Materialia, 54, 3, (2006)

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