Molecular 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.
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