Atomistic simulation of tension deformation behavior in magnesium single crystal

Abstract

The deformation behavior in magnesium single crystal under c-axis tension is investigated in a temperature range between 250 K and 570 K by molecular dynamics simulations. At a low temperature, twinning and shear bands are found to be the main deformation mechanisms. In particular, the {1012} tension twins with the reorientation angle of about 90° are observed in the simulations. The mechanisms of {1012} twinning are illustrated by the simulated motion of atoms. Moreover, grain nucleation and growth are found to be accompanied with the {1012} twinning. At temperatures above 450 K, the twin frequency decreases with increasing temperature. The {1012} extension twin almost disappears at the temperature of 570 K. The non-basal slip plays an important role on the tensile deformation in magnesium single crystal at high temperatures.