Atomic-scale simulation study of structural changes of Fe-Cu binary system containing Cu clusters embedded in the Fe matrix during heating

Zheng Zhi-Xiu; Zhang Lin

doi:10.7498/aps.66.086301

Abstract

Nano-size Cu precipitates are the main products of irradiation embrittlement of nuclear reactor pressure vessel steels. Molecular dynamics simulation within the framework of embedded atom method is performed to study atomic packing change in Fe-Cu binary system, where the small Cu clusters are embedded in the crystal body centered cubic (BCC) Fe lattices. As the temperature increases, atomic packing change occurs in the Fe-Cu binary system. The mean square displacement of Cu atom, pair distribution function of the Cu atoms, and the atomic density profile along the radial direction are calculated. The atom packing structures in pure Cu region, Fe-Cu interface region, and pure Fe matrix are analyzed. The simulation results show that the packing structures in the Cu cluster and the Fe matrix are greatly affected by the sizes of these clusters and the volume of the Fe matrix containing these clusters. The structural changes present apparent differences, for the Fe matrixes contain these confined Cu clusters with different atom numbers during heating. As the Fe matrix can only provide small space to accommodate the Cu atoms, packing patterns in many Cu atoms are disordered for the Febulk-Cu135 system. In this binary system, strain region in the Fe matrix is adjacent to the Cu cluster. In the meantime, there are a lot of vacancy defects and strain regions in the matrix. For the Febulk-Cu141 system, although the Cu cluster contains more atoms, the Fe matrix can accommodate Cu atoms in a larger space, and the majority of these Cu atoms are located at the BCC crystal lattices. With increasing the temperature, the changes can be observed that the number of the strain regions decrease, whereas the sizes of some strain regions increase.

Keywords:

Authors and contacts

Zheng Zhi-Xiu¹,
Zhang Lin^1,2

1.
School of Material Science and Engineering, Northeastern University, Shenyang 110819, China;
2.
Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education, Northeastern University, Shenyang 110819, China

Corresponding author: Zhang Lin, zhanglin@imp.neu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51171044, 51671051), the Natural Science Foundation of Liaoning Province, China (Grant No. 2015020207), and the Fundamental Research Fund for the Central Universities, China (Grant No. N140504001).

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[17]	Osetsky Y N, Serra A 1997 Philos. Mag. A 75 1097
[18]	Ackland G J, Bacon D J, Calder A F, Harry T 1997 Philos. Mag. A 75 713
[19]	Ludwig M, Farkas D, Pedraza D, Schmauder S 1998 Modell. Simul. Mater. Sci. Eng. 6 19
[20]	Pasianot R C, Malerba L 2007 J. Nucl. Mater. 360 118
[21]	Zhang L, Fan Q N 2016 Indian J. Phys. 90 9
[22]	Zhang L 2016 Phys. Chem. Chem. Phys. 18 7310
[23]	Zhang L 2016 J. Phys. Soc. Jpn. 85 054602
[24]	Marian J, Wirth B D, Odette G R, Perlado J M 2004 Comput. Mater. Sci. 31 347
[25]	Othen P J, Jerkins M L, Smith G D W 1994 Philos. Mag. A 70 1
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[29]	Zhu L S, Zhao S J 2014 Chin. Phys. B 23 063601
[30]	Bonny G, Pasianot R C, Malerba L 2009 Modell. Simul. Mater. Sci. Eng. 17 025010

Cited By

[1]	Xu L Y 1997 Power Eng. 17 7 (in Chinese) [许连义 1997 动力工程 17 7]
[2]	Li C L, Zhang M Q 2008 Mater. Rev. 22 65 (in Chinese) [李承亮, 张明乾 2008 材料导报 22 65]
[3]	Yang W D 2006 Nuclear Reactor Materials (Beijing: Atom Energy Press) p114 (in Chinese) [杨文斗 2006反应堆材料学 (北京: 原子能出版社) 第114页]
[4]	Qian G, Gonzlez-Albuixech V F, Niffenegger M 2014 Nucl. Eng. Des. 270 312
[5]	Nagai Y, Tang Z, Hassegawa M, Kanai T, Saneyasu M 2001 Phys. Rev. B 63 134110
[6]	Odette G R, Lucas G E 2001 JOM-Journal of the Minerals Materials Society 53 18
[7]	Isheim D, Kolli R P, Fine M E, Seidman D N 2006 Scr. Mater. 55 35
[8]	Odette G R, Wirth B D, Bacon D J, Ghoniem N M 2001 MRS Bull. 26 176
[9]	Styman P D, Hyde J M, Wilford K, Morley A, Smith G D W 2012 Prog. Nucl. Energy 57(S1) 86
[10]	Xu G, Chu D F, Cai L L, Zhou B X, Wang W, Peng J C 2011 Acta Metallurgica Sin. 47 905 (in Chinese) [徐刚, 楚大锋, 蔡琳玲, 周邦新, 王伟, 彭剑超 2011 金属学报 47 905]
[11]	Xu G, Cai L L, Feng L, Zhou B X, Liu W Q, Wang J A 2012 Acta Metallurgica Sin. 48 789 (in Chinese) [徐刚, 蔡琳玲, 冯柳, 周邦新, 刘文庆, 王均安 2012 金属学报 48 789]
[12]	Wang W, Zhu J J, Lin M D, Zhou B X, Liu W Q 2010 J. Univ. Sci. Eng. Beijing 32 39 (in Chinese) [王伟, 朱娟娟, 林民东, 周邦新, 刘文庆 2010 北京科技大学学报 32 39]
[13]	Auger P, Pareige P, Welzel S, Duysen J C V 2000 J. Nucl. Mater. 280 331
[14]	Kocik J, Keilova E, Cizek J, Prochazka I 2002 J. Nucl. Mater. 303 52
[15]	Isheim D, Gagliano M S, Fine M E, Seidman D N 2006 Acta Mater. 54 841
[16]	Kolli R P, Wojes R M, Zaucha S, Seidman D N 2008 Int. J. Mater. Res. 99 513
[17]	Osetsky Y N, Serra A 1997 Philos. Mag. A 75 1097
[18]	Ackland G J, Bacon D J, Calder A F, Harry T 1997 Philos. Mag. A 75 713
[19]	Ludwig M, Farkas D, Pedraza D, Schmauder S 1998 Modell. Simul. Mater. Sci. Eng. 6 19
[20]	Pasianot R C, Malerba L 2007 J. Nucl. Mater. 360 118
[21]	Zhang L, Fan Q N 2016 Indian J. Phys. 90 9
[22]	Zhang L 2016 Phys. Chem. Chem. Phys. 18 7310
[23]	Zhang L 2016 J. Phys. Soc. Jpn. 85 054602
[24]	Marian J, Wirth B D, Odette G R, Perlado J M 2004 Comput. Mater. Sci. 31 347
[25]	Othen P J, Jerkins M L, Smith G D W 1994 Philos. Mag. A 70 1
[26]	Othen P J, Jerkins M L, Smith G D W, Phythian W 1991 Philos. Mag. A 64 383
[27]	Hu L J, Zhao S J, Lu Q D 2012 Mater. Sci. Eng. A 556 140
[28]	You L J, Hu L J, Xie Y P, Zhao S J 2016 Comput. Mater. Sci. 118 236
[29]	Zhu L S, Zhao S J 2014 Chin. Phys. B 23 063601
[30]	Bonny G, Pasianot R C, Malerba L 2009 Modell. Simul. Mater. Sci. Eng. 17 025010

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Vol. 66, Issue 8 - 2017-04-20

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