Formation and Relative Stabilities of Core-Shelled L12-Phase Nano-structures in Dilute Al-Sc-Er Alloys

doi:10.1007/s40195-020-01096-y

Abstract

Abstract:

First-principles thermodynamic calculations were carried out at the interface level for understanding the precipitation of coherent L1₂-phase nano-structures in dilute Al-Sc-Er alloys. All energetics, relevant to bulk substitution, interface formation, interfacial coherent strain and segregation, were calculated and used to evaluate the nucleation and relative stabilities of various possible L1₂ nano-structures. Only matrix-dissolved solute Er (or Sc) can substitute Sc (or Er) in L1₂-Al₃Sc (or Al₃Er). The inter-substitution between L1₂-Al₃Sc and Al₃Er is not energy feasible. Ternary L1₂-Al₃(Er_xSc_1-_x) precipitates tend to form the Al₃Er-core and Al₃Sc-shell structure with a sharp core/shell interface. Three possible formation mechanisms were proposed and examined. The effects of Er/Sc ratio and aging temperature on the relative stabilities of L1₂-phase nano-structures in Al were also discussed.

Key words: Al-Sc-Er alloy, L1₂ phaseCore-shell, Interface, First-principles

Chaomin Zhang, Yong Jiang, Xiuhua Guo, Kexing Song. Formation and Relative Stabilities of Core-Shelled L1₂-Phase Nano-structures in Dilute Al-Sc-Er Alloys[J]. Acta Metallurgica Sinica (English Letters), 2020, 33(12): 1627-1634.

Figures/Tables 5

Table 1 Calculated substitution energies (eV/atom) of Sc and Er in binary L12 phases

Substituting element	Substituted element	ΔE (eV/atom)
Substituting element	Substituted element	Substituted element goes into Al	Substituted element goes into Al₃X
Sc (in Al)	Al (in Al₃Er)	1.954	1.954
Sc (in Al)	Er (in Al₃Er)	0.038	-0.753
Sc (in Al₃Sc)	Al (in Al₃Er)	2.787	2.787
Sc (in Al₃Sc)	Er (in Al₃Er)	1.212	0.081
Er (in Al)	Al (in Al₃Sc)	1.842	1.842
Er (in Al)	Sc (in Al₃Sc)	-0.224	-1.057
Er (in Al₃Er)	Al (in Al₃Sc)	2.973	2.973
Er (in Al₃Er)	Sc (in Al₃Sc)	0.908	0.074

Fig. 1 Energy-optimized Al3Sc(L12)/Al3Er(L12) interface structures: a Al-terminated and bridge-coordinated (100)Al3Sc/(100)Al3Er interface, b Al-terminated and hollow-coordinated (110)Al3Sc/(110)Al3Er interface, c AlEr-terminated and hollow-coordinated (111)Al3Sc/(111)Al3Er interface. Blue, green and orange balls represent Al, Sc and Er atoms, respectively. The red dash lines are used to locate the interfaces

Fig. 2 Predicted interface energy γ (J/m2) and interfacial coherent strain energy ΔGcs (eV/atom) for the Al3Er(L12)/Al3Sc(L12) interfaces with various contacting facets of (001)/(001), (110)/(110) and (111)/(111)

Fig. 3 Calculated total nucleation energies versus the precipitate radius for four possible L12-phase structures under various aging temperatures and Er/Sc ratios. The black curve is for the nucleation of two separated L12-Al3Sc and Al3Er particles, the blue curve for core-shelled L12-Al3Er(Sc) structure, the green curve for the homogeneous random L12-Al3($ {\text{Sc}}_{x} {\text{Er}}_{1 - x} $) structure, and the red curve for core-shelled structure of L12-Al3Sc(Er)

Fig. 4 a Al(001)/Al3Er(001) interface structure and possible segregation sites for Sc. Blue balls denote Al atoms, and orange balls and dashed orange circles denote Er atoms or Er sites for segregated Sc, respectively. b Calculated segregation energies for Sc at different atomic layers near the Al(001)/Al3Er(001), Al(110)/Al3Er(110) or Al(111)/Al3Er(111) interface

References 43

[1]	E.A. Marquis, D.N. Seidman, Acta Mater., 49, 1909 (2001)
[2]	D.N. Seidman, E.A. Marquis, D.C. Dunand, Acta Mater. 50, 4021(2002)
[3]	J. Røyset, N. Ryum, Int. Mater. Rev. 50, 19(2005)
[4]	A. Berezina, T. Monastyrska, O. Davydenko, O. Molebny, S. Polishchuk, Nanoscale Res Lett. 12, 220(2017) URL PMID
[5]	K.E. Knipling, Microsc. Microanal. 22, 688(2016)
[6]	M.E. van Dalen, D.C. Dunand, D.N. Seidman, Acta Mater . 53, 4225(2005)
[7]	A.V. Pozdniakov, R.Y. Barkov, J. Mater. Sci. Technol.. 36, 1(2020)
[8]	X.C. Xia, Q.F. Zhao, Y.Y. Peng, P. Zhang, L.H. Liu, J. Ding, X.D. Luo, L.S. Wang, L.X. Huang, H.J. Zhang, X.G. Chen, J. Alloys Compd. 818, 153370(2020)
[9]	B. Forbord, W. Lefebvre, F. Danoix, H. Hallem, K. Marthinsen, Scr. Mater. 51, 333(2004)
[10]	C.B. Fuller, J.L. Murray, D.N. Seidman, Acta Mater. 53, 5401(2005)
[11]	C.B. Fuller, D.N. Seidman, Acta Mater. 53, 5415(2005)
[12]	A. Tolley, V. Radmilovic, U. Dahmen, Scr. Mater. 52, 621(2005)
[13]	M.E. van Dalen, D.C. Dunand, D.N. Seidman, J. Mater. Sci. 41, 7814(2006)
[14]	R.A. Karnesky, D.C. Dunand, D.N. Seidman, Acta Mater. 57, 4022(2009)
[15]	M.E. Krug, A. Werber, D.C. Dunand, D.N. Seidman, Acta Mater. 58, 134(2010)
[16]	M.E. Van Dalen, D.C. Dunand, D.N. Seidman, Acta Mater. 59, 5224(2011)
[17]	M.E. Van Dalen, R.A. Karnesky, J.R. Cabotaje, D.C. Dunand, D.N. Seidman, Acta Mater. 57, 4081(2009)
[18]	S.I. Fujikawa, Defect Diffus. Forum. 143-147, 115(1997)
[19]	K.E. Knipling, D.C. Dunand, D.N. Seidman, Z. Metallkd, 97, 246(2006)
[20]	R.A. Karnesky, D.N. Seidman, D.C. Dunand, Mater. Sci. Forum 519-521 1035(2006)
[21]	E. Clouet, L. Lae, T. Epicier, W. Lefebvre, M. Nastar, A. Deschamps, Nat. Mater. 5, 482(2006) DOI URL PMID
[22]	C.M. Zhang, Y. Jiang, F.H. Cao, T. Hu, Y.R. Wang, D.F. Yin, J. Mater. Sci. Technol. 35, 930(2019)
[23]	J. Furthmüller, J. Hafner, G. Kresse, Phys. Rev. B: Condens. Matter 50, 15606 (1994)
[24]	W. Dong, G. Kresse, J. Furthmüller, J. Hafner, Phys. Rev. B Condens. Matter, 54, 2157 (1996) URL PMID
[25]	G. Kresse, D. Joubert, Phys. Rev. B Condens. Matter 59, 1758(1999)
[26]	X. Zhang, T. Hu, J.F. Rufner, T.B. LaGrange, G.H. Campbell, E.J. Lavernia, J.M. Schoenung, K. van Benthem, Acta Mater. 95, 254(2015)
[27]	J. Leese, A.E. Lord, J. Appl. Phys. 39, 3986(1968)
[28]	P. Vinett, J.H. Rose, J. Ferrante, J.R. Smith, J. Phys, Condens. Mater. 1, 1941 (1989)
[29]	C. Woodward, M. Asta, G. Kresse, J. Hafner, Phys. Rev. B 63, 094103 (2001)
[30]	K. Syassen, W.B. Holzapfel, J. App. Phys. 49, 4427(1978)
[31]	P. Paufler, P. Villars, L.D. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (American Society for Metals. Metals Park, Ohio, 1986), p. 3258
[32]	Z. Mao, W. Chen, D.N. Seidman, C. Wolverton, Acta Mater. 59, 3012(2011)
[33]	Y. Harada, D.C. Dunand, Intermetallics 17, 17 (2009)
[34]	Z.G. Chen, S.P. Ringer, Z.Q. Zheng, J. Zhong, Mater. Sci. Forum 546-549 629(2007)
[35]	C.M. Zhang, D.F. Yin, Y. Jiang, Y.R. Wang, Comp. Mater. Sci. 162, 171(2019)
[36]	Y. Wang, Z.K. Liu, L.Q. Chen, C. Wolverton, Acta Mater. 55, 5934(2007)
[37]	V. Ozolins, C. Wolverton, A. Zunger, Phys. Rev. B 57, 4816 (1998)
[38]	V. Vaithyanathan, C. Wolverton, L.Q. Chen, Acta Mater. 52, 2973(2004) DOI URL
[39]	Y. Jiang, J.R. Smith, A.G. Evans, Phys. Rev. B 74, 224110 (2006)
[40]	V. Ozolins, M. Asta, Phys. Rev. Lett. 86, 448(2001)
[41]	Z. Mao, D.N. Seidman, C. Wolverton, Acta Mater. 59, 3659(2011)
[42]	Y. Zhang, K. Gao, S. Wen, H. Huang, W. Wang, Z. Zhu, Z. Nie, D. Zhou, J. Alloys Compd. 590, 526(2014)
[43]	M. Song, K. Du, Z.Y. Huang, H. Huang, Z.R. Nie, H.Q. Ye, Acta Mater. 81, 409(2014)

Formation and Relative Stabilities of Core-Shelled L1₂-Phase Nano-structures in Dilute Al-Sc-Er Alloys

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