Atomistic Simulation of Self-Diffusion and Diffusion of Со along Symmetric Tilt Grain Boundaries 2110 in α-Ti

MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 124, 923-933 (2023).

DOI: 10.1134/S0031918X23601567

The structure, point defects, self-diffusion, and diffusion of Co are studied by the computer simulation methods for four energetically advantageous grain boundaries (GBs) with tilt axis 2110 in the hexagonal close-packed (hcp) Ti. The structure and energies of these boundaries, as well as the energies of point defect formation in them are calculated by the method of molecular static simulation. The dependences of the energies of point defect formation on the distance from the grain boundary plane are demonstrated. The grain-boundary self-diffusion coefficients for the considered GBs are computed by the molecular dynamics method. The self- diffusion simulation results are compared with the available experimental data. In addition to that, grain-boundary diffusion of Co in alpha-Ti is simulated. It is shown that the GB structure affects the parameters of the grain-boundary diffusion both in the case of self- diffusion and in the case of impurity diffusion, and the grain-boundary diffusion coefficients can differ by several orders of magnitude, depending on the structure.

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