Molecular dynamics simulations of mechanical properties for Cu(0 0 1)/Ni(0 0 1) twist boundaries

Molecular dynamics simulations were carried out to study the mechanical properties of Cu(0 0 1)/Ni(0 0 1) interface boundaries with different twist angles subjected to uniaxial loading. The results obtained revealed that square misfit dislocations networks can be observed when the twist angle was lower than 15.124°, and the density of misfit dislocations increased with increasing twist angle. Face defects were formed when the twist angle was higher than 15.124°. It has been found that the interface configuration had a significant effect on the interface strength of the Cu/Ni system. The yield stress was found to decrease first with increasing twist angle and it reached its lowest value at 5.906° twist angle. Subsequently, it increased with increasing twist angle till it reached its highest value at 15.124° of the latter; it then decreased again and finally became almost constant when the twist angle was larger than approximately 20°.