Molecular dynamics study of effect of hydrogen atoms on mechanical properties of α-Fe nanowires

The effect of hydrogen atoms and temperature on the mechanical properties of 〈100〉 α-Fe nanowires with different cross section sizes is investigated by molecular dynamics simulation method. The results show that the difference of peak stress of samples with and without hydrogen increases with the increase of cross section size at 300 K, while there is no distinct regularity at 10 K. The deformation behavior in 〈100〉 α-Fe nanowires is governed by the nucleation and growth of twins. The studies also indicate that hydrogen atoms decrease peak stress and don't affect the deformation mechanism of nanowires.