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

S. D. Chen, Y. K. Zhou, A. K. Soh

Research output: Contribution to journalArticleResearchpeer-review

26 Citations (Scopus)


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°.

Original languageEnglish
Pages (from-to)239-242
Number of pages4
JournalComputational Materials Science
Publication statusPublished - Aug 2012
Externally publishedYes


  • Misfit dislocation
  • Molecular dynamics
  • Twist boundary
  • Yield stress

Cite this