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<p>This study used molecular dynamics simulations to investigate the evolution of dislocation structures in iron single crystals during uniaxial compression along various crystallographic directions. The Dislocation Extraction Algorithm (DXA) was used to identify dislocations, analyze their density, and determine Burgers vectors. The transition from elastic to plastic deformation in defect-free crystals occurred at significantly higher stresses than those observed in classical iron-based alloys. This finding is consistent with experimental data for whisker crystals. Plastic flow is cyclic, with periods of gradual hardening followed by abrupt softening. This correlates with the dynamic reorganization of the dislocation structure. The predominant dislocation type was ½&lt; 111&gt;, while &lt; 100&gt; and &lt; 110&gt; dislocations were observed less frequently. These results provide deeper insight into the mechanisms of irreversible deformation in iron at the atomic scale and may be useful for modeling material behavior under extreme loads.</p>

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Molecular dynamics simulation of dislocation structure evolution in iron crystals under compression

  • 期刊论文

  • 发表日期：

    2026年1月15日

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  • I. A. Bataev,
  • I. E. Nasennik,
  • A. V. Shutov,
  • A. E. Rizniitskiy,
  • S. V. Stankevich,
  • T. S. Ogneva

摘要

This study used molecular dynamics simulations to investigate the evolution of dislocation structures in iron single crystals during uniaxial compression along various crystallographic directions. The Dislocation Extraction Algorithm (DXA) was used to identify dislocations, analyze their density, and determine Burgers vectors. The transition from elastic to plastic deformation in defect-free crystals occurred at significantly higher stresses than those observed in classical iron-based alloys. This finding is consistent with experimental data for whisker crystals. Plastic flow is cyclic, with periods of gradual hardening followed by abrupt softening. This correlates with the dynamic reorganization of the dislocation structure. The predominant dislocation type was ½< 111>, while < 100> and < 110> dislocations were observed less frequently. These results provide deeper insight into the mechanisms of irreversible deformation in iron at the atomic scale and may be useful for modeling material behavior under extreme loads.