Molecular Dynamics Analysis of Nucleation and Growth in a Structural Transformation

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  • Makino Takehiko
    Department of Mechanical Engineering, Nagoya Institute of Technology
  • Sato Yumiko
    Department of Mechanical Engineering, Nagoya Institute of Technology
  • Itoigawa Kazuki
    Department of Mechanical Engineering, Nagoya Institute of Technology
  • Matsuda Shoichi
    Department of Mechanical Engineering, Nagoya Institute of Technology

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Nucleation and growth of fcc/bcc structural transformation are investigated in modeled crystals. To model the transformation, inter-atomic potentials are changed to initiate the transformation. During the relaxation of the fcc structure, an initial bcc structure is created in the crystals containing two dislocations. After applying bcc potential, the nucleation starts at the region where the structure is already changed before the transformation. This result suggests that the necessary condition of the nucleation site is the displacement of about two dozen atoms relevant to the bcc structure. The interaction between atoms, which reflects the fluctuation of the environmental configuration of atoms, is also necessary for the structural transformation.

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