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<p>Unique thermodynamic features of dislocation nucleation processes in complex alloys have been determined in experiments. However, it is challenging to trace the root cause unless the roles of specific point defects play in the nucleation of dislocations have been clarified. In this study, we simulated the indentations on single crystal Au(100) containing vacancies, interstitials and impurities, respectively. Activation volumes (0.89–1.90 b<sup>3</sup>) and activation energies (0.717–1.545&#xa0;eV) were calculated from simulation and verified by experimental results. All point defects were found to lower energy barrier as well as activation volume, thus facilitate the nucleation processes. Atomistic trajectories of lattice atoms adjacent to point defects were traced and exhibited broader Maxwell–Boltzmann distribution due to stronger thermal vibrations. The quantitative analysis explained significant temperature effect and negligible loading rate effect on the critical stress for dislocation nucleation in gold. The current study enlightens future endeavors to uncover the mysteries of the incipient plasticity in complex alloys.</p> Graphical abstract <p></p>

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Influence of point defects on the incipient plasticity of Au(100): thermodynamic insight from atomistic simulations

  • 期刊论文

  • 发表日期：

    2026年7月21日

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  • Xiaomeng Zhu,
  • Zhicheng Ni,
  • Fan Yang,
  • Jian Zhang,
  • Dong Wu

摘要

Unique thermodynamic features of dislocation nucleation processes in complex alloys have been determined in experiments. However, it is challenging to trace the root cause unless the roles of specific point defects play in the nucleation of dislocations have been clarified. In this study, we simulated the indentations on single crystal Au(100) containing vacancies, interstitials and impurities, respectively. Activation volumes (0.89–1.90 b3) and activation energies (0.717–1.545 eV) were calculated from simulation and verified by experimental results. All point defects were found to lower energy barrier as well as activation volume, thus facilitate the nucleation processes. Atomistic trajectories of lattice atoms adjacent to point defects were traced and exhibited broader Maxwell–Boltzmann distribution due to stronger thermal vibrations. The quantitative analysis explained significant temperature effect and negligible loading rate effect on the critical stress for dislocation nucleation in gold. The current study enlightens future endeavors to uncover the mysteries of the incipient plasticity in complex alloys.

Graphical abstract