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

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

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