<p>We perform molecular dynamics (MD) simulations to explore stress-induced phase transitions, with a particular focus on Bain path deformation to elucidate the fundamental mechanisms in the formation of close-packed (CP) polytypes. The dynamical phenomena and static energetics involved in the phase transition are interpreted within a conceptual framework that integrates the energetics of large lattice strains, including energy surfaces along the Bain and Burgers paths. The evolution of the CP plane microstructure exhibits clear strain rate dependence, revealing two distinct phase transition paths corresponding to comparatively higher and lower strain rate regimes. At comparatively lower strain rates, twinning occurs locally in accordance with polytype phase stability, leading to the formation of long-period stacking ordered (LPSO) such as 4H and 6H structures. In contrast, at comparatively higher strain rates, phase transitions governed by the Burgers mechanism predominate. We further discuss the correlation between these phase transition bifurcations and lattice dynamical instabilities.</p> Graphical abstract <p></p>

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Molecular dynamics study of stress-induced phase transition and long-period polytype formation via bain-path deformation

  • Shinya Ogane,
  • Koji Moriguchi

摘要

We perform molecular dynamics (MD) simulations to explore stress-induced phase transitions, with a particular focus on Bain path deformation to elucidate the fundamental mechanisms in the formation of close-packed (CP) polytypes. The dynamical phenomena and static energetics involved in the phase transition are interpreted within a conceptual framework that integrates the energetics of large lattice strains, including energy surfaces along the Bain and Burgers paths. The evolution of the CP plane microstructure exhibits clear strain rate dependence, revealing two distinct phase transition paths corresponding to comparatively higher and lower strain rate regimes. At comparatively lower strain rates, twinning occurs locally in accordance with polytype phase stability, leading to the formation of long-period stacking ordered (LPSO) such as 4H and 6H structures. In contrast, at comparatively higher strain rates, phase transitions governed by the Burgers mechanism predominate. We further discuss the correlation between these phase transition bifurcations and lattice dynamical instabilities.

Graphical abstract