Nucleation of Y-Si-O Nano-clusters in Multi-microalloyed Nano-structured Ferritic Alloys: a First-principles Study

doi:10.1007/s40195-021-01197-2

Abstract

Abstract:

First-principles energetics analyses were performed to investigate the nucleation of (Y-Si-O) nano-clusters (NCs) in nano-structured ferritic alloys (NFAs). It was predicted that the nucleation of (Y-Si-O) NCs follows the same general pathway as previously found for (Y-Ti/Al/Zr-O) NCs in NFAs: they all tend to begin with the (O-O) pairs and grow to (O-Y)-cores and further to larger NCs by attracting Y and other solute elements nearby. Nucleation of a hexa-atomic -[2Y-Si-3O]- cluster can reduce the total energy by 4.71 eV. Among various microalloying-induced NCs, the nucleation preference ordering was predicted as (Y-Zr-O) > (Y-Ti-O) > (Y-Al-O) > (Y-Si-O). The number densities and chemical compositions of NCs in multi-microalloyed NFAs would largely depend on the number availability of (O,Y)-cores, as well as the relative abundance and atomic diffusivities of microalloying solute elements nearby.

Key words: Nano-structured ferritic alloy, Y-Si-O, Nano-cluster, First-principles

Shiyu He, Qi Qian, Zhe Huang, Yuxiang Gong, Jiajing Chen, Yiren Wang, Yong Jiang. Nucleation of Y-Si-O Nano-clusters in Multi-microalloyed Nano-structured Ferritic Alloys: a First-principles Study[J]. Acta Metallurgica Sinica (English Letters), 2021, 34(7): 955-962.

Figures/Tables 9

Table 1 Calculated lattice parameters and bulk moduli of bulk Fe, Y, Si, FeO and Y2O3

	B₀ (GPa)	a (Å)	c (Å)	c/a
Bcc-Fe	179.4 168.8 [17]	2.834 2.835 [17]
Hcp-Y	40.9 40.4 [17]	3.656 3.659 [17]	5.672 5.698 [42]	1.57 1.56 [42]
Diamond-Si	88.4 98.8 [47]	5.469 5.430 [47]
FeO	233.0 178 [17]	4.100 4.310 [17]
Y₂O₃	144.0 146.2 [48]	10.705 10.604 [49]

Table 2 Calculated solution energies of Y, O, and Si in bcc-Fe

Solute	$\Delta E^{s}$(eV/atom)
Solute	Substitutional	Octa-interstitial	Tetra-interstitial
Y	1.77 1.82 [41]	8.14 8.99 [39]	7.57 7.55 [41]
O	3.02 2.99 [17] 3.10 [42]	1.46 1.33 [50]	1.51 1.56 [50]
Si	- 1.34 - 1.16 [51]	3.23	3.14

Fig. 1 Differential charge density contours in the units electron/? on the (110) plane for one single atom in the bcc-Fe matrix: a octahedral interstitial O; bsubstitutional Y; c substitutional Si

Table 3 Calculated formation energies for various pair-cluster configurations in Si-containing NFAs

Initial pair configuration	ΔE_c (eV)
Initial pair configuration	1NN	2NN
Y + Si	0.27	0.19
Si + Si	0.47	0.30
Si + O_sub	1.00	0.49
Si + O_int	0.04	0.56
Y + Y	0.25 (0.21 [42])	0.07 (0.02 [42])
Y + O_sub	- 0.3 ( - 0.33 [17])	- 0.28 ( - 0.3 [17])
Y + O_int	0.33 (0.28 [17])	- 0.8 ( - 0.85 [17])
O_sub + O_sub	2.06 (2.03 [17])	-
O_int + O_sub	- 1.28 ( - 1.29 [17])	0.15 (0.19 [17])
O_int + O_int	0.46 (0.4 [17])	-

Fig. 2 Differential charge densities of various pair-cluster configurations in bcc-Fe: a O-O (1NN), b Si-Oint (1NN), c, d Y-Oint (2NN)

Fig. 3 The most energy-favored configurations for multi-atom Y-Si-O NCs in bcc-Fe: a (O-O) pair, b (O-O-Y) tri-cluster, c (O-O-Y-Y) tetra-cluster, and ds(O-O-Y-Y-Si) penta-cluster. Here, S sites stand for all possible substitutional sites for Y, Si and Osub, and X sites stand for all possible interstitial sites for Oint in 1NN and 2NN

Table 4 Calculated formation energies for various cluster configurations in Si-containing NFAs

Cluster configuration	ΔE_c (eV)	Cluster configuration	ΔE_c (eV)
O-O-Y	- 2.14 ( - 2.28 [42])	O-O-Y-Y-Y	- 4.36 ( - 3.80 [42])
O-O-O	- 1.77 ( - 1.80 [42])	O-O-Y-Y-O	- 4.53 ( - 4.63 [42])
O-O-Si	- 1.11	O-O-Y-Y-Si	- 3.54
O-O-Y-Y	- 3.62 ( - 3.61 [42])	O-O-Y-Y-O-Y	- 6.54 ( - 6.63 [42])
O-O-Y-O	- 3.34 ( - 3.44 [42])	O-O-Y-Y-O-O	- 6.09 ( - 6.11 [42])
O-O-Y-Si	- 1.85	O-O-Y-Y-O-Si	- 4.71

Fig. 4 Predicted precipitation sequence of Y-Si-O NCs from the super-saturated matrix after MA processes

Fig. 5 Calculated energy changes associated with the early-stage nucleation of (Y-Si-O) NCs in comparison with (Y-Ti-O), (Y-Al-O), and (Y-Zr-O) NCs from the bcc-Fe matrix. X stands for a single solute Ti /Al/Zr/Si in the case of Y/O depletion in local regions

References 53

[1]	G.R. Odette, M.J. Alinger, B.D. Wirth , Annu. Rev. Mater. Res. 38, 471(2008) DOI URL
[2]	T.R. Allen, J.T. Busby, R.L. Klueh, S.A. Maloy, M.B. Toloczko , JOM 60, 15 (2008)
[3]	L.L. Hsiung, M.J. Fluss, S.J. Tumey, B.W. Choi, Y. Serruys, F. Willaime, A. Kimura , Phys. Rev. B 82, 184103 (2010)
[4]	Y.N. Jin, Y. Jiang, L.T. Yang, G.Q. Lan, G.R. Odette, T. Yamamoto, J.C. Shang, Y. Dang , J. Appl. Phys. 116, 84(2014)
[5]	L.T. Yang, Y. Jiang, Y. Wu, G.R. Odette, Z.J. Zhou, Z. Lu , Acta Mater. 103, 474(2016) DOI URL
[6]	M.K. Miller, D.T. Hoelzer, E.A. Kenik, K.F. Russell , Intermetallics 13, 387 (2005)
[7]	M. L. Hamilton, D. Gelles, R. J. Lobsinger, G. D. Johnson, W. F. Brown, M. M. Paxton, R. J. Puigh, C. R. Eiholzer, C. Martinez, M. A. Blotter , March 27, 2000 (https://digital.library.unt.edu/ark:/67531/metadc708437/m1 )
[8]	T. Yamamoto, G.R. Odette, P. Miao, D.T. Hoelzer, J. Bentley, N. Hashimoto, H. Tanigawa, R.J. Kurtz , J. Nucl. Mater. 367, 399(2007)
[9]	D.S. Gelles , J. Nucl. Mater. 233-237, 293(1996)
[10]	M.B. Toloczko, F.A. Garner, C.R. Eiholzer , J. Nucl. Mater. 258-263, 1163(1998)
[11]	J. Saito, T. Suda, S. Yamashita, S. Ohnuki, H. Takahashi, N. Akasaka, M. Nishida, S. Ukai , J. Nucl. Mater. 258-263, 1264(1998)
[12]	S. Yamashita, S. Watanabe, S. Ohnuki, H. Takahashi, N. Akasaka, S. Ukai , J. Nucl. Mater. 283, 647(2000)
[13]	V.V. Sagaradze, V.I. Shalaev, V.L. Arbuzov, B.N. Goshchitskii, T. Yun, Q. Wan, J.G. Sun , J. Nucl. Mater. 295, 265(2001) DOI URL
[14]	S. Yamashita, N. Akasaka, S. Ohnuki , J. Nucl. Mater. 329, 377(2004)
[15]	H. Kishimoto, K. Yutani, R. Kasada, A.J.F.E. Kimura , Fusion Eng. Des. 81, 1045(2006) DOI URL
[16]	S. Ukai, S. Mizuta, M. Fujiwara, T. Okuda, T. Kobayashi , J. Nucl. Sci. Technol. 39, 778(2002)
[17]	Y. Jiang, J.R. Smith, G.R. Odette , Phys. Rev. B 79, 064103 (2009)
[18]	S. Ukai, T. Okuda, M. Fujiwara, T. Kobayashi, S. Mizuta, H. Nakashima , J. Nucl. Sci. Technol. 39, 872(2002)
[19]	S. Yamashita, S. Ohtsuka, N. Akasaka, S. Ukai, S. Ohnuki , Philos. Mag. Lett. 84, 525(2004) DOI URL
[20]	M. Klimiankou, R. Lindau, A. Moslang , J. Cryst. Growth 249, 381 (2003)
[21]	M. Klimiankou, R. Lindau, A. Moslang , J. Nucl. Mater. 329, 347(2004)
[22]	M. Klimiankou, R. Lindau, A. Moslang , Micron 36, 1 (2005)
[23]	A. Kimura, H.S. Cho, N. Toda, R. Kasada, K. Yutani, H. Kishimoto, N. Iwata, S. Ukai, M. Fujiwara , J. Nucl. Sci. Technol. 44, 323(2007) DOI URL
[24]	H.S. Cho, A. Kimura, S. Ukai, M. Fujiwara , J. Nucl. Mater. 329, 387(2004)
[25]	P. Dou, A. Kimura, T. Okuda, M. Inoue, S. Ukai, S. Ohnuki, T. Fujisawa, F. Abe , J. Nucl. Mater. 417, 166(2011) DOI URL
[26]	J.H. Lee, R. Kasada, A. Kimura, T. Okuda, M. Inoue, S. Ukai, S. Ohnuki, T. Fujisawa, F. Abe , J. Nucl. Mater. 417, 1225(2011) DOI URL
[27]	S.F. Li, Z. Zhou, M. Li, M. Wang, G.M. Zhang , J. Alloy. Compd. 648, 39(2015) DOI URL
[28]	G. Zhang, Z. Zhou, K. Mo, Y. Miao, S. Li, X. Liu, M. Wang, J.S. Park, J. Almer, J.F.J.M. Stubbins , Mater. Des. 98, 61(2016) DOI URL
[29]	A. Kimura, R. Kasada, N. Iwata, H. Kishimoto, C.H. Zhang, J. Isselin, P. Dou, J.H. Lee, N. Muthukumar, T. Okuda, M. Inoue, S. Ukai, S. Ohnuki, T. Fujisawa, T.F. Abe , J. Nucl. Mater. 417, 176(2011) DOI URL
[30]	S. Ukai, M. Fujiwara , J. Nucl. Mater. 307, 749(2002)
[31]	C.Z. Yu, H. Oka, N. Hashimoto, S. Ohnuki , J. Nucl. Mater. 417, 286(2011) DOI URL
[32]	P. Dou, A. Kimura, R. Kasada, T. Okuda, M. Inoue, S. Ukai, S. Ohnuki, T. Fujisawa, F. Abe , J. Nucl. Mater. 444, 441(2014) DOI URL
[33]	S.F. Li, G.M. Zhang, Z.J. Zhou, K. Mo, Y.B. Miao, X. Liu, M. Wang, J.S. Park, J. Almer, J.F. Stubbins , Mater. Des. 98, 61(2016) DOI URL
[34]	L.L. Song, X.Y. Yang, Y.Y. Zhao, W. Wang, X.D. Mao , J. Nucl. Mater. 519, 22(2019) DOI URL
[35]	F. Barbier, A. Rusanov , J. Nucl. Mater. 296, 231(2001) DOI URL
[36]	I.V. Gorynin, G.P. Karzov, V.G. Markov, V.A. Yakovlev , Met. Sci. Heat Treat. 41, 384(1999) DOI URL
[37]	Q.Y. Huang, S. Gao, Z.Q. Zhu, M.L. Zhang, Y. Song, C.J. Li, Y.P. Chen, X.Z. Ling, X.G. Zhou , Fusion Eng. Des. 84, 242(2009) DOI URL
[38]	C.L. Fu, M. Krcmar, G.S. Painter, X.Q. Chen , Phys. Rev. Lett. 99, 225502(2007) PMID
[39]	D. Murali, B.K. Panigrahi, M.C. Valsakumar, S. Chandra, C.S. Sundar, B. Raj , J. Nucl. Mater. 403, 113(2010) DOI URL
[40]	D. Murali, B.K. Panigrahi, M.C. Valsakumar, C.S. Sundar , J. Nucl. Mater. 419, 208(2011) DOI URL
[41]	S. Mohan, G. Kaur, B.K. Panigrahi, C. David, G. Amarendra , J. Alloy. Compd. 767, 122(2018) DOI URL
[42]	Q. Qian, Y. Wang, Y. Jiang, C. He, T. Hu , J. Nucl. Mater. 518, 140(2019) DOI
[43]	G. Kresse, J. Furthmüller , Comp. Mater. Sci. 6, 15(1996) DOI URL
[44]	G. Kresse, D. Joubert , Phys. Rev. B 59, 1758 (1999)
[45]	J. Perdew, K. Burke, M. Ernzerhof , Phys. Rev. Lett. 77, 3865(1996) DOI URL
[46]	H.J. Monkhorst, J.D. Pack , Phys. Rev. B 13, 5188 (1976)
[47]	Y. Liu, N. Chen , Chin. J. Semicond. 23, 1275(2002)
[48]	G. Simmons, H. Wang , Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook (MIT Press, Cambridge, 1971).
[49]	G.A. de Wijs, G. Kresse, L. Vo$\check{c}$adlo, D. Dobson, D. Alfè, M.J. Gillan, G.D. Price , Nature 392, 805 (1998)
[50]	M. Posselt, D. Murali, B.K. Panigrahi , Model. Simul. Mater. Sci. Eng. 22, 1539(2014)
[51]	D. Murali, M. Posselt, M. Schiwarth , Phys. Rev. B 92, 064103 (2015)
[52]	J.H. Swisher, E.T. Turkdogan , Trans. Metall. Soc. AIME239, 426(1967)
[53]	W.R. Ilaham, L.K. Singh, T. Laha , Fusion Eng. Des. 138, 303(2019) DOI URL