First-principles study of solute diffusion in Ni_3Al |
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Institution: | 1.School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;2.Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;3.Department of Physics, Tsinghua University, Beijing 100084, China |
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Abstract: | Using first-principles calculations in combination with Wagner-Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ'-Ni3Al were investigated. The formation energies of the point defects and the migration energies for solutes were calculated. Adding alloying elements can decrease the defect-formation energies of Nim Al, increase the defect-formation energies of AlNi, and have little effect on the formation energy of VNi. The migration energies of solutes are related with the site preference and the diffusion mechanism. The diffusion coefficients of Ni, Al, and solutes were calculated, and the concentration of antisite defects plays a crucial role in the elemental diffusion. |
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Keywords: | nickel-based superalloy diffusion Ni3Al first-principles |
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