Molecular dynamics simulations of mechanical properties for Cu(001)/Ni(001) twist boundaries

SD Chen and YK Zhou and AK Soh, COMPUTATIONAL MATERIALS SCIENCE, 61, 239-242 (2012).

DOI: 10.1016/j.commatsci.2012.04.035

Molecular dynamics simulations were carried out to study the mechanical properties of Cu(001)/Ni(001) 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 degrees, and the density of misfit dislocations increased with increasing twist angle. Face defects were formed when the twist angle was higher than 15.124 degrees. 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 degrees twist angle. Subsequently, it increased with increasing twist angle till it reached its highest value at 15.124 degrees of the latter; it then decreased again and finally became almost constant when the twist angle was larger than approximately 20 degrees. (c) 2012 Elsevier B.V. All rights reserved.

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