Abstract
The Immm-Ni2(Cr,Mo,W) body centered orthorhombic (BCO) intermetallic phase, denoted as γ′″, is the primary strengthening phase in commercial Ni-base HAYNES® 242® and 244® alloys. Due to the relatively low symmetry and six crystallographic variants precipitating in the face-centered cubic solid solution γ matrix, the deformation mechanisms are expected to be complex, and a myriad of planar defects are predicted to be observed on the close-packed {013} and {110} planes, which are nearly co-planar to the matrix {111} plane. We find that these defects include those analogous to the γ′-Ni3Al phase: superlattice intrinsic stacking faults, antiphase boundaries, and complex stacking faults. We determined these planar defect energies and generalized stacking fault energy surfaces utilizing ab initio density functional theory calculations. The γ′″ {013} and {110} planes exhibited comparable planar defect energies but showed drastically different dislocation shear pathways due to the lower symmetry of the orthorhombic phase. We observed that the addition of W increased the fault energies significantly, which could correspond to the observed increase in yield strength of 244 alloy over that of 242 alloy.
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Acknowledgments
This work was supported by a generous gift from Haynes International, Inc., and through computational resources provided by Information Technology at Purdue University, West Lafayette, Indiana. TM would like to thank Dr. Dongsheng Wen and Dr. Shivam Tripathi for their vital help and guidance.
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Appendices
Appendix A
See Table AI.
Appendix B
The equilibrium separation distance of partial dislocations can be calculated by a force balance between the Peach-Koehler forces of the dislocations, and the force from the energy of the planar defect bound by the partials. The following equation was used to determine these distances.
\(F\left({\gamma }_{defect}\right)\) is the attractive force that minimizes the faulted region, and \(F\left(K, {d}_{i}\right)\) is the repulsive force between the partial dislocations. K is \(\frac{\mu {b}^{2}}{2\pi }\) where μ is the shear modulus of the system and b is the burgers vector of the partial dislocations. The magnitude of the partial dislocation burgers vector depends on the b lattice parameter shown in Table II. The shear modulus for each system and each plane is extracted from the elastic tensor determined using the VASP software for the super cell. The separations distances are shown in Table BI. The coefficients used to analytically represent the slip pathway we calculated and are shown in Table BII. The disregistry function and misfit energy curves for the Ni2Mo and Ni2W system are shown in Figures B1 and B2. These systems are like the Ni2Cr, but the different energies of the various planar defects and different shear moduli affect the equilibrium separation in the disregistry function and the curvature of the misfit energy. The equilibrium separation distance is determined by solving the following systems of equations for each plane and direction (see Table BIII).
{013} Short: \({\gamma }_{isf}=K\left(\frac{1}{{d}_{1}}\right)\)
{013} Full:
{110} Full:
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Mann, T., Fahrmann, M.G. & Titus, M.S. Ab Initio Investigation of Planar Defects in Immm-Ni2(Cr,Mo,W) Strengthened HAYNES 244 Alloy. Metall Mater Trans A 53, 4188–4206 (2022). https://doi.org/10.1007/s11661-022-06797-w
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DOI: https://doi.org/10.1007/s11661-022-06797-w