Analysis of {10-12} Twin Structure by Molecular Dynamics Method

Abstract

{10 2} twin is common in pure hcp metals. In this study, initiation and development of {10 2} twin in hcp metal was simulated by molecular dynamics (MD) method. Two types of model crystals were stretched along the y-axis by applying displacement of 0.005a (a is lattice constant of the basal plane) every 1000 MD steps and relaxed atoms by molecular dynamics method. The Y-boundary of the model was applied fixed boundary condition and the X and the Z-boundary were free boundary condition. The Lennard-Jones type interatomic potential was employed in this simulation. In the single crystal, {10 1} pyramidal slip initiated at the crack tip and the pyramidal slip was stopped at Y-boundary atoms. After that, a {10 2} twin was initiated at a front of the slip. With increasing external strain, the twin grew with increasing external strain. In the bi-crystal, {10 0} prismatic slip occurred at the crack tip in Crystal 1 and a-dislocation of the slip stopped at a grain boundary between the Crystal 1 and 2. With increasing applied strain, {10 2} twin was initiated in the Crystal 2 at the grain boundary. From the simulation results, the ‘shuffling’ process of twin deformation was estimated.