Accelerating exploitation of Co-Al-based superalloys from theoretical study

Xu, Weiwei; Shang, Shun Li; Wang, C.P.; Gang, Tieqiang; Huang, Youzhang; Chen, L.J.; Liu, X.J.; Liu, Z.K.

doi:10.1016/j.matdes.2018.01.013

Cited by 32 publications

(5 citation statements)

References 55 publications

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“…According to the elemental partitioning study conducted by Omori et al [7], elements partitioned to the γ′ precipitates are the γ′-stabilizing elements, otherwise the γ′-destabilizing elements. Therefore, both Al and Nb additions in the ternary Co-Al-Nb alloy contributed to the stability of the γ′ phase, which is in good agreement with previous DFT calculations [14,17]. The total amount of the Al and Nb concentrations added up to 18.6 at.%, which is close to the expected stoichiometric amount among L12 structures.…”

Section: Phase Stability Of the Ordered L12-co3(al Nb) Phasesupporting

confidence: 90%

“…Noteworthy is that certain transition elements from the VB and VIB groups (Mo, W, Ta, V) were reported to stabilize the L12-Co3Al phase by forming the ternary L12-Co3(Al, X) (X = Mo, W, Ta, V) phases. Density functional theory (DFT) calculations also confirmed that these transition elements are expected to promote L12 ordering among Co-Al-based alloys [14].…”

Section: Introductionmentioning

confidence: 80%

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L12-strengthened multicomponent Co-Al-Nb-based alloys with high strength and matrix-confined stacking-fault-mediated plasticity

Cao

et al. 2022

Acta Materialia

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Section: Phase Stability Of the Ordered L12-co3(al Nb) Phasesupporting

confidence: 90%

Section: Introductionmentioning

confidence: 80%

L12-strengthened multicomponent Co-Al-Nb-based alloys with high strength and matrix-confined stacking-fault-mediated plasticity

Cao

et al. 2022

Acta Materialia

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“…It can be seen that the elements of Sc, Ti, V, Ni, Zr, Mo, Ru, Rh, Pd, Hf, Ta, W, Re, Ir and Pt play a positive role in enhancing the structural stability of γ -Co 3 Nb, in the order of Ti > Ta > Hf > Pt > Ir > Zr > Rh > V > Ni > W > Sc > Mo > Pd > Re > Ru. In agreement with the reported experimental and theoretical studies of Co-based superalloys [6,[36][37][38], the addition of Ta and Ti can also greatly improve the structural stability of γ -Co 3 Nb precipitates in the matrix. The results suggest several potential novel γ/γ Co-Nb-based superalloys, such as Co-Nb-Ti, Co-Nb-Ta and Co-Nb-Hf.…”

supporting

confidence: 89%

Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L12 γ′-Co3Nb from First-Principles Calculations

Wang

Zhang

Wang

et al. 2021

Metals

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In order to explore novel light-weight Co-Nb-based superalloys with excellent performance, we studied the effects of alloying elements including Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt on the structural stability, elastic and thermodynamic properties of γ′-Co3Nb through first-principles calculations. The results of transfer energy indicate that Y, Zr, Hf and Ta have a strong preference for Nb sites, while Ni, Rh, Pd, Ir and Pt have a strong tendency to occupy the Co sites. In the ground state, the addition of alloying elements plays a positive role in improving the stability of γ′-Co3Nb compound. The order of stabilizing effect is as follows: Ti > Ta > Hf > Pt > Ir > Zr > Rh > V > Ni > W > Sc > Mo > Pd > Re > Ru. Combining the calculation results of elastic properties and electronic structure, we found that the addition of alloying elements can strengthen the mechanical properties of γ′-Co3Nb, and the higher spatial symmetry of electrons accounts for improving the shear modulus of γ′-Co3Nb compound. At finite temperatures, Ti, Ta, Hf, Pt, Ir, Zr and V significantly expand the stabilization temperature range of the γ′ phase and are potential alloying elements to improve the high-temperature stability of the γ′-Co3Nb compounds.

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“…Through structural optimization and static calculations based on first-principles calculations, the groundstate static energy of the L1 2 phase at 0 K can be accurately calculated and the stable formation enthalpy and reaction energy of the L1 2 phase can then be derived [22,23] . First-principles calculations can also be combined with Hook's law to predict the elastic constant of the supercell of Co-based superalloys, which allows for the prediction of the mechanical properties, such as the bulk, shear and elastic moduli [24,25] . However, the procedures of traditional first-principles calculations are tedious and require significant computational resources.…”

Section: Introductionmentioning

confidence: 99%

Machine learning-accelerated first-principles predictions of the stability and mechanical properties of L12-strengthened cobalt-based superalloys

Xi¹,

Yu²,

Bao³

et al. 2022

J Mater Inf

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As promising next-generation candidates for applications in aero-engines, L12-strengthened cobalt (Co)-based superalloys have attracted extensive attention. However, the L12 strengthening phase in first-generation Co-Al-W-based superalloys is metastable and both its solvus temperature and mechanical properties still need to be improved. Therefore, it is necessary to discover new L12-strengthened Co-based superalloy systems with a stable L12 phase by exploring the effect of alloying elements on its stability. Traditional first-principles calculations are capable of providing the crystal structure and mechanical properties of the L12 phase doped by transition metals but suffer from low efficiency and relatively high computational costs. The present study combines machine learning (ML) with first-principles calculations to accelerate crystal structure and mechanical property predictions, with the latter providing both the training and validation datasets. Three ML models are established and trained for predicting the occupancy of alloying elements in the supercell and the stability and the mechanical properties of the L12 phase. The ML predictions are evaluated using first-principles calculations and the accompanying data are used to further refine the ML models. Our ML-accelerated first-principles calculation approach offers more efficient predictions of the crystal structure and mechanical properties for Co-V-Ta- and Co-Al-V-based systems than the traditional counterpart. This approach is applicable to expediting crystal structure and mechanical property calculations and thus the design and discovery of other advanced materials beyond Co-based superalloys.

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Accelerating exploitation of Co-Al-based superalloys from theoretical study

Cited by 32 publications

References 55 publications

L12-strengthened multicomponent Co-Al-Nb-based alloys with high strength and matrix-confined stacking-fault-mediated plasticity

L12-strengthened multicomponent Co-Al-Nb-based alloys with high strength and matrix-confined stacking-fault-mediated plasticity

Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L12 γ′-Co3Nb from First-Principles Calculations

Machine learning-accelerated first-principles predictions of the stability and mechanical properties of L12-strengthened cobalt-based superalloys

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