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

VV Popov and ME Stupak and MG Urazaliev, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 43, 401-408 (2022).

DOI: 10.1007/s11669-022-00981-6

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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