Plasticity-induced stacking fault behaviors of γ’ precipitates in novel CoNi-based superalloys

doi:10.1016/j.jmst.2021.02.031

Abstract

Abstract:

Implementation of novel γ/γ’ Co-based superalloys with higher strength and improved creep durability is a challenging task for researchers. The lack of atomic-level understanding of plastic deformation behavior has seriously limited the exploration of the full capacity of Co-based alloys. We put forward a comprehensive study of generalized stacking fault energies by first principles to explore the effect of Ni and Al/W on the plastic deformation mechanism of γ’ precipitates in Co-based superalloys. It is found that alloying Ni and adjusting Al/W obviously change the dislocation glide and twinning nucleation in the γ’ precipitates by altering the stable fault energies and the unstable fault energy barriers. Excessive addition of either Ni or W deteriorates the strength even the stability of alloys. The ratio of effective planar fault energy (ΔE_p) bridges intrinsic energy barriers and various deformation mechanisms of superalloys at elevated temperatures. Except for alloying effects, the grain orientation also significantly governs the operation of the plastic deformation of superalloys. Our theoretical results agree with the available measurements and well capture the observed phenomena in experiments.

Key words: Co-based superalloys, Stacking fault energy, Creep resistance, First-principles method

W.-W. Xu, G.H. Yin, Z.Y. Xiong, Q. Yu, T.Q. Gang, L.J. Chen. Plasticity-induced stacking fault behaviors of γ’ precipitates in novel CoNi-based superalloys[J]. J. Mater. Sci. Technol., 2021, 90: 20-29.

Figures/Tables 12

Fig. 1. (a) Atomic ABC stacking ordering of L12 Cu3Au-type structure in (111) planes, showing the distinct partial dislocations associated with different types of planar faults. (b) Atomic arrangement of structures before and after slipping. (c) The schematic diagram of GSFE curve versus displacement along (111) planes in a unit of burgers vector (bp) for the L12 structure.

Table 1 Lattice parameter a0 (Å), Curie temperature TC (K), and bulk modulus B (GPa) for Ni3Al, Co, Ni and Al, together with the available data from experiments [33], [34], [35], [36], [37], [38], [39], [40], [41] and other calculations [42,43].

Magnetism	Phase	a₀ (Å)		T_C (K)		B (GPa)
Magnetism	Phase	This work	Expt.	This work	Expt.	This work	Expt.	Other Calc.
PM	Ni₃Al	3.572	3.568^a	27	41^e	184	171^a	184^j
FM	Co	3.528	3.544^b	1352	1388^f	213	191^h	210^k
FM	Ni	3.526	3.520^c	455	631^g	194	186^c	196^k
NM	Al	4.046	4.050^d	0	-	81	76ⁱ	74^k

Fig. 2. Calculated GSFE curves versus displacement along (111) planes in a unit of burgers vector (bp) for (a) Ni3Al, (b) Ni, (c) Al, and (d) Co, together with the available data from experiments [19,[44], [45], [46], [47]] and other calculations [25,36,[48], [49], [50], [51]].

Table 2 Calculated generalized stacking fault energies (GSFEs) (mJ/m2) of Ni3Al, Co, Ni, and Al, together with the available data from experiments [19,[44], [45], [46], [47]] and other calculations [25,36,[48], [49], [50], [51]].

Phase	Source	GSFE (mJ/m²)
Phase	Source	γ_UCISF/γ_USF	γ_CISF/γ_ISF	γ_UCESF/γ_UESF	γ_CESF/γ_ESF	γ_UAPB	γ_APB	γ_USISF	γ_SISF
NI₃Al	This work	273	251	579	525	724	240	286	104
	Other Calc.^[25]	-	208	-	-	-	190	-	59
	Other Calc.^[49]	-	208	-	485	-	263	-	61
	Expt.^[19]	-	236	-	-	-	195	-	-
	Expt.^[46]	-	250	-	-	-	237	-	78-87
Co	This work	265	-113	191	-147	-	-	-	-
	Other Calc.^[36]	293	-105	245	-125	-	-	-	-
	Other Calc.^[50]	152	-2	179	0	-	-	-	-
Al	This work	169	109	235	145	-	-	-	-
	Other Calc.^[48]	177	144	232	144	-	-	-	-
	Expt.^[44]	-	166 150	-	150	-	-	-	-
	Expt.^[47]	-	135	-	-	-	-	-	-
Ni	This work	331	150	415	146	-	-	-	-
	Other Calc.^[51]	305	168	395	150	-	-	-	-
	Expt.^[44]	-	128	-	86	-	-	-	-
	Expt.^[45]	-	125	-	-		-	-	-

Fig. 3. Calculated GSFE curves vs displacement along (111) planes in a unit of burgers vector (bp) for four typical phases of Ni3Al, (Co0.6, Ni0.4)3(Al, W), Co3(Al, W), and Co3Al, together with the available data [10,[24], [25], [26],54,55] for Co3(Al, W).

Fig. 4. Calculated stable and unstable GSFEs as a function of Ni or W contents for (a) (Co1-x, Nix)3(Al, W), (b) Co3(Al1-y, Wy), and (c) Ni3(Al1-y, Wy) phases. Note that the solid line represents the stable GSFEs and the dotted line represents the unstable GSFEs.

Fig. 5. Stacking fault energy barriers of CISF, CESF, APB, and SISF as a function of Ni or W contents for (Co1-x, Nix)3(Al, W), Co3(Al1-y, Wy), and Ni3(Al1-y, Wy) phases.

Table 3 Calculated stacking fault energy barriers (mJ/m2) and twinning ability criterion factor (τα and TGB) of (Co1-x, Nix)3(Al, W), Co3(Al1-y, Wy), and Ni3(Al1-y, Wy) phases.

Phase	x (or y)	GSFE barriers (mJ/m²)				τ_α	T_GB
Phase	x (or y)	Δγ_CISF	Δγ_CESF	Δγ_APB	Δγ_SISF	τ_α	T_GB
	0.00	529	541	631	139	0.74	0.84
(Co₁_-x, Ni_x)₃(Al, W)	0.30	549	517	565	92	0.71	0.74
	0.40	546	512	542	82	0.71	0.71
	0.50	546	513	520	72	0.70	0.68
	0.70	543	502	458	49	0.69	0.65
	0.85	510	485	396	37	0.69	0.66
	1.00	373	434	317	88	0.72	0.82
Co₃(Al_1-_y, W_y)	0.00	94	174	400	53	0.80	1.18
	0.25	335	414	568	181	0.78	1.01
	0.40	455	490	607	161	0.76	0.91
	0.47	504	524	623	146	0.74	0.86
	0.50	529	541	631	139	0.74	0.84
	0.53	556	558	639	132	0.74	0.82
Ni₃(Al_1-_y, W_y)	0.00	273	328	473	46	0.69	0.74
	0.05	317	350	475	47	0.68	0.70
	0.10	358	375	479	46	0.68	0.67
	0.20	434	430	478	39	0.67	0.62
	0.30	499	474	457	35	0.67	0.61
	0.40	463	472	387	57	0.68	0.65
	0.50	373	434	317	88	0.72	0.82

Fig. 6. Twinning ability criterion including τα and TGB values as a function of Ni or W contents for (Co1-x, Nix)3(Al, W), Co3(Al1-y, Wy), and Ni3(Al1-y, Wy) phases.

Fig. 7. Ratio of planar defect energy of Ep (Ep=γAPB/γSISF) and ΔEp (ΔEp=ΔγAPB/ΔγSISF) as a function of Ni or W contents for (Co1-x, Nix)3(Al, W), Co3(Al1-y, Wy), and Ni3(Al1-y, Wy) phases.

Fig. 8. (a) The competition among the different deformation modes in terms of the EEBs as a function of shear direction θ in Co3(Al, W) and Ni3Al. (b) Mapping of competition among different deformation modes as a function of θ for (Co1-x, Nix)3(Al, W) phase. (c) Mapping of competition among different deformation modes as a function of θ for (Co1-x, Nix)3(Al, W), Co3(Al1-y, Wy), and Ni3(Al1-y, Wy) phases. The deformation mode with a smaller effective energy barrier (Δγ?) is preferred to be activated.

Table 4 Angle values for the intersections of CESF-APB (labeled as θ1) and APB-SISF (labeled as θ2) in the (Co1-x, Nix)3(Al, W), Co3(Al1-y, Wy), and Ni3(Al1-y, Wy) phases.

Phase	x/y	θ₁ (°)	θ₂ (°)
(Co_1-_x,Ni_x)₃(Al, W)	0.00	37.6	42.1
	0.30	34.4	38.7
	0.40	32.8	38.1
	0.50	30.7	37.3
	0.70	25.5	35.6
	0.85	20.2	34.9
	1.00	37.6	42.1
Co₃(Al_1-_y, W_y)	0.00	>60.0	37.0
	0.25	45.2	48.2
	0.40	40.5	44.8
	0.47	38.5	43.0
	0.50	37.6	42.1
	0.53	36.7	41.3
Ni₃(Al_1-_y, W_y)	0.00	47.4	35.1
	0.05	44.7	35.2
	0.10	41.9	35.0
	0.20	35.2	34.2
	0.30	28.2	34.0
	0.40	20.3	37.8
	0.50	14.9	45.6

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