Double-Shelled L12 Nano-structures in Quaternary Al-Er-Sc-Zr Alloys: Origin and Critical Significance

doi:10.1007/s40195-021-01270-w

Abstract

Abstract:

The formation of highly coherent double-shelled L1₂ nano-precipitates in dilute Al-Er-Sc-Zr alloys was investigated with the combined use of Cs-corrected transmission electron microscopy characterization and first-principles energetics calculations. The double-shelled nano-precipitates are primarily featured with an Er-rich core surrounded by a Sc-rich inner shell and a Zr-rich outer shell. First-principles energetics analyses based on the classic homogenous nucleation theory suggested that once forms, this double-shell structure can be thermally stable. The predominant formation of this double-shell structure has thus both profound kinetic and thermodynamic origins. Its formation and stability preference to all other possible L1₂ nano-structures would become more pronounced as its size increases, no matter what the solute ratio and aging temperature of interest.

Key words: Al alloys, Core-shell, L1₂ nano-phase, First-principles

Chao-Min Zhang, Pan Xie, Yong Jiang, Sheng Zhan, Wen-Quan Ming, Jiang-Hua Chen, Ke-Xing Song, Hao Zhang. Double-Shelled L1₂ Nano-structures in Quaternary Al-Er-Sc-Zr Alloys: Origin and Critical Significance[J]. Acta Metallurgica Sinica (English Letters), 2021, 34(9): 1277-1284.

Figures/Tables 6

Table 1 Predicted lattice constants and elastic moduli of bulk Al, Al3Zr, Al3Sc and Al3Er

Bulk phase	a₀ (Å)			B₀ (GPa)
Bulk phase	This work	Other cal.	Expt.	This work	Other cal.	Expt.
FCC-Al	4.040	4.03 [16] 3.97 [22]	4.05 [27]	77.9	79.3 [16] 79.2 [22]	75.8 [22]
L1₂-Al₃Zr	4.107	4.04 [23] 4.10 [31] 4.11 [31]	4.05 [24] 4.09 [25]	102.0	107.2 [23] 103.1 [31] 100.3 [31]	-
L1₂-Al₃Sc	4.106	4.10 [16] 4.04 [21]	4.10 [21]	86.7	91.8 [16] 91.6 [21]	91.7 [21]
L1₂-Al₃Er	4.232	4.23 [53]	4.22 [54]	78.1	78.6 [53]	-

Fig. 1 a HAADF-STEM images of L12 nano-precipitates in an Al-0.04Er-0.04Sc-0.07Zr (at.%) alloy aged at 350 °C for 10 h, as viewed along the [001]Al. b A zoom-in of a typical double-shelled L12 nano-particle. The insets are the fast Fourier transformations (FFTs) of four different regions inside and outside of the nano-particle. c Intensity profile collected from the Al matrix to the center of the nano-particle along the blue line in b

Fig. 2 A total of eleven possible precipitation modes proposed for L12-phase nano-phases in Al-Er-Sc-Zr alloys

Fig. 3 Near-interface atomic layers of Al/L12-Al3M and L12-Al3M/L12-Al3N interfaces with the energy-optimized interfacial termination and coordination. a Al-terminated and bridge-coordinated (001)Al/(001)Al3M interface, b Al-terminated and bridge-coordinated (001)Al3M/(001)Al3N interface. Blue balls represent Al atoms, and green and orange balls denote Sc/Er/Zr and Zr/Sc/Er, respectively. The red dash lines locate the interfaces

Table 2 Calculated volumetric formation energies (ΔGV) of L12-Al3X (X = Zr, Sc, Er), the relevant interface energies (γ) and coherent strain energies (ΔGCS)

Bulk phase	ΔG_V^*(× 10⁸ J/m³)	Interface	γ (J/m²)	ΔG_CS (eV/atom)
L1₂-Al₃Sc [29]	2.720	Al/Al₃Zr [29]	0.082	0.003
L1₂-Al₃Zr [29]	3.022	Al/Al₃Sc [29]	0.154	0.004
L1₂-Al₃Er [45]	2.375	Al/Al₃Er [45]	0.197	0.009
L1₂-Al₃(Zr,Sc,Er)	2.705^**	Al₃Sc/Al₃Zr [29]	-0.033	0.000
		Al₃Sc/Al₃Er [31]	-0.008	0.005
		Al₃Er/Al₃Zr [45]	-0.046	0.005
		Al/Al₃(Zr,Sc,Er)	0.143**

Fig. 4 Calculated total formation energies as a function of nano-particle size for various possible L12-phase precipitation modes in Al-Er-Sc-Zr alloys under different Zr/Sc/Er ratios and aging temperatures of interest

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Double-Shelled L1₂ Nano-structures in Quaternary Al-Er-Sc-Zr Alloys: Origin and Critical Significance

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