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has been cited by the following article:

• TITLE: Molecular Dynamics Simulation of Grain Refinement in a Polycrystalline Material under Severe Compressive Deformation

  AUTHORS: Takuya Uehara

  KEYWORDS: Molecular Dynamics, Polycrystalline Material, Microstructure, Grain Boundary, Grain Refinement, Severe Plastic Deformation, Computer Simulation

  JOURNAL NAME: Materials Sciences and Applications, Vol.8 No.12, November 25, 2017

  ABSTRACT: Grain refinement in a polycrystalline material resulting from severe compressive deformation was simulated using molecular dynamics. A simplified model with four square grains surrounded by periodic boundaries was prepared, and compressive deformation was imposed by shortening the length in the y direction. The model first deformed elastically, and the compressive stress increased monotonically. Inelastic deformation was then initiated, and the stress decreased drastically. At that moment, dislocation or slip was initiated at the grain boundaries or triple junction and then spread within the grains. New grain boundaries were then generated in some of the grains, and sub-grains appeared. Finally, a microstructure with refined grains was obtained. This process was simulated using two types of grain arrangements and three different combinations of crystal orientations. Grain refinement generally proceeded in a similar fashion in each scenario, whereas the detailed inelastic deformation and grain refinement behavior depended on the initial microstructure.