Estimation of Grain Boundary Diffusion Width Based on Atomistic Simulation of Grain-Boundary Diffusion in Tungsten

VV Popov and ME Stupak and MG Urazaliev, PHYSICS OF METALS AND METALLOGRAPHY, 126, 950-955 (2025).

DOI: 10.1134/S0031918X25601568

The structures and energies of three symmetrical grain boundaries with < 001 > tilt axis, and the energies of vacancy formation in them, have been calculated using the molecular-static simulation. The diffusion width of these grain boundaries has been estimated based on the molecular-dynamic simulation of grain-boundary diffusion of Fe in W and grain-boundary self-diffusion in tungsten.

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