Atomistic simulation of the structural evolution in magnesium single crystal under c-axis tension

Molecalar dynamics simulation is applied to investigate the microstructure evolution of magnesium single crystals under c-axis extension at different temperatures. At low temperatures, both {1012} and {1011} twins are observed. At elevated temperatures, {1011} twining decreases quickly with increasing temperature, while the amount of {1012} twins increases. The （1012} twin is found to be the main deformation mechanism under the c-axis tension in the magnesium single crystal. Meanwhile, shear bands are also observed during deformation. When the temperature is beyond 500 K, the non-basal plane slip due to the thermal .activation is found. The stress-strain curves related with deformation behavior at atomistic scale are presented.