Chemical Physics Letters, Vol.730, 521-526, 2019
Study of structural stability of copper crystal with voids from molecular dynamics simulations
We perform molecular dynamics simulations to understand the melting mechanism in Cu crystals (modeled using Embedded Atom Potential) with spherical voids of radii 0.5, 0.6 and 1.0 nm. Along with these systems defect-free Cu and a Cu crystal with layered void is also studied. We analyse crystallinity in these systems using Q(6) bond-orientational order parameter, Lindemann index, radial distribution functions and coordination numbers. At 1 atm, all crystals melt between 1700 and 1800 K and melting temperature decreases with increase in void fraction. It is also found that at 900 K voids disintegrate and become a part of the crystal and between 900 and 1700 K crystals amorphize losing long-range order.