| dc.description.abstract | Molecular dynamics (MD) is a computer simulation method for analyzing the physical
movements of atoms and molecules. The atoms and molecules are allowed to interact for
a fixed period of time, giving a view of the dynamic "evolution" of the system. Material
has inherent faults in the real life. Based on the molecular dynamics (MD) method, the
single-crystalline copper nanowire with different surface defects is investigated through
tension simulation. For comparison, the MD tension simulations of perfect nanowire are
firstly carried. It has concluded that the surface-volume ratio significantly affects the
mechanical properties of nanowire. It is found that the Young’s modulus is sensitive to
surface defects. And the yield strength and yield point show a significant decrease due to
the different defects. Different defects are observed to serve as a dislocation source.it is
difficult to obtain lattice structure in real life. So defect in material structure persists
among which grain boundary is prominent. In this thesis, we have conducted an MD
simulation on copper with grain boundary to see its effect on mechanical properties. This
study has provided a comprehensive and deep investigation into the mechanical properties
of Cu NWs which can be helpful in determining the feasibility of practical applications
of Copper in components of electrical devices compared to currently used materials such
as Indium Tin Oxide. It has been exhibited by this study as well as the ones before it that
MD simulation is an effective tool not only for the characterization of the properties of
NWs, but also for the prediction of novel and unexpected properties | en_US |
