Molecular Dynamics Simulation of Porous Layer-Induced Stress in α-Iron Single Crystal and Twin Crystal

Molecular dynamics (MD) simulation was carried out to investigate the stress distribution and the macro tensile stress for the α-iron single crystal and twin crystal. The results show that there was a maximum tensile stress located at the matrix near the interface between the porous layer and the matrix for the two crystals. It has been found that a steep drop of stress generated at the twin boundary of the twin crystal. The deflection and the macro tensile stress of the single crystal and the twin crystal increased with an increase of the relative depth of the porous layer. The value of the deflection and the macro tensile stress of the single crystal were larger than that for the twin crystal, because there is a steep drop of stress generated at the twin boundary due to the effect of twin interface.