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Abstract <p>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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年8月1日

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

摘要

Abstract

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.