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Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion

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Abstract

The < 110 > symmetric tilt grain boundaries in niobium have been studied by computer simulation methods. The structure and energies of the considered boundaries and the energies of vacancy formation in them have been calculated by the method of molecular-static simulation. Dependences of vacancy formation energies on various factors have been analyzed. The stability of boundaries at elevated temperatures has been studied by the method of molecular dynamics, and the coefficients of grain-boundary self-diffusion have been calculated for three most stable tilt boundaries.

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Acknowledgments

The work was carried out using the Uran supercomputer at IMM UB RAS. The study was funded by a Grant of Russian Science Foundation (project no. 21-13-00063). https://rscf.ru/project/21-13-00063/.

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  1. M.N. Mikheev Institute of Metal Physics, UB RAS, Ekaterinburg, Russian Federation

    V. V. Popov, M. E. Stupak & M. G. Urazaliev

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Popov, V.V., Stupak, M.E. & Urazaliev, M.G. Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion. J. Phase Equilib. Diffus. 43, 401–408 (2022). https://doi.org/10.1007/s11669-022-00981-6

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