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Abstract
Density Functional Theory based first-principles calculations in conjunction with the axial Ising model were performed to determine the compositional variation of the intrinsic stacking fault energy (ISFE) and the elastic properties in Ni-based concentrated alloys, modeled as chemically disordered solid solutions. Most of the solutes reduce the ISFE of the nickel matrix, where elements characterized by half or near half d-band filling (Mo, V, Tc, Ru, Cr, Os, Re, W) (Tc, Re, Ru, Mo, Os, Cr, and W) are predicted to produce the highest decline rates of the ISFE. An effective ISFE, derived from the binaries compositional variation, of Ni-based multicomponent γ phase alloys helped to shed light on the decisive role played by chemical short range order. The decisive role played by chemical short range order in determining the ISFE in Ni-based multicomponent γ phase alloys is discussed. Osmium is predicted to improve the elastic moduli of the fcc Ni matrix. Osmium high ISFE decline rate and excellent elastic moduli make it a potent element improving the mechanical properties of Ni-based super and multi-principal element alloys. This role seems to have been identified in a newly recently developed osmium-containing Ni-based superalloy, see Wei et al. (2022).
Original language | English |
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Article number | 102080 |
Journal | Materialia |
Early online date | 8 Apr 2024 |
DOIs | |
Publication status | E-pub ahead of print - 8 Apr 2024 |
Bibliographical note
Acknowledgments:This work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), University of Birmingham’s BlueBEAR HPC service (http://www.birmingham.ac.uk/bear), and computing resources through the MidPlus Regional HPC Center, we therefore would like to acknowledge them. Also, we would like to acknowledge the EPSRC (grant EP/M021874/1) and EU FP7 (grant GA109937) for financial support.
Keywords
- Ni-based superalloys
- First-principles calculations
- Stacking fault energy
- Elastic constants and moduli
- Dislocations
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Dive into the research topics of 'First-principles calculations of intrinsic stacking fault energies and elastic properties in binary nickel alloys'. Together they form a unique fingerprint.Projects
- 1 Finished
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First Grant Scheme - Planar fault energies to order
Engineering & Physical Science Research Council
1/06/15 → 31/05/16
Project: Research Councils