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Nguyen, T.Q., Sato, K. and Shibutani, Y. (2018) First-Principles Study of BCC/FCC Phase Transition Promoted by Interstitial Carbon in Iron. Materials Transactions, 59, 870-875.

has been cited by the following article:

  • TITLE: A Molecular Dynamics Study on the Effects of Lattice Defects on the Phase Transformation from BCC to FCC Structures

    AUTHORS: Takuya Uehara

    KEYWORDS: Molecular Dynamics, Phase Transformation, Lattice Defect, Plastic Deformation, Transformation Plasticity

    JOURNAL NAME: Materials Sciences and Applications, Vol.10 No.8, August 16, 2019

    ABSTRACT: Molecular dynamics simulations of the phase transformation from body- centered-cubic (bcc) to face-centered-cubic (fcc) structures were performed. A Morse-type function was applied, and the parameters were determined so that both fcc and bcc structures were stable for the perfectcrystal model. When the fcc structure was superior to the bcc structure, the bcc model transformed to fcc. Two mechanisms, based on the Bain and Nishiyama- Wasserman (NW) relationships, were considered. Then, point or linear lattice defects, i.e., randomly scattered or regularly aligned vacancies, were introduced. Consequently, bcc models tended to transform to an fcc structure, whereas fcc models remained stable. The transformation process was also investigated in detail. BCC-to-FCC transformation is often considered as a homogeneous process based on changes in the axis lengths, and such a process was observed for the perfectcrystal model. Conversely, for the defect models, local heterogeneous deformation patterns, including cylindrical domain and planar interface formation, were observed. These behaviors are considered to be related to plastic deformation during phase transformation, and the validity of the presented model for further investigation was confirmed.