Atomistic Simulation of Symmetric and Asymmetric Tilt Grain Boundaries 5 <001> in Niobium: Structure, Energy, Point Defects, Grain Boundary Self-Diffusion

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Abstract

Symmetric and three asymmetric tilt grain boundaries Ʃ 5 in niobium have been studied by computer simulation methods. The structure and energies of the boundaries under consideration, as well as the energies of the formation of point defects in them, are calculated by the method of molecular-static modeling. The dependences of the formation energies of point defects on the distance from the plane of the grain boundary are analyzed. Using the method of molecular dynamics, the coefficients of grain-boundary self-diffusion for the considered boundaries are calculated.

About the authors

M. E. Stupak

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences

Email: vpopov@imp.uran.ru
Ekaterinburg, 620108 Russia

M. G. Uгazaliev

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences

Email: vpopov@imp.uran.ru
Ekaterinburg, 620108 Russia

V. V. Popov

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences

Author for correspondence.
Email: vpopov@imp.uran.ru
Ekaterinburg, 620108 Russia

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