Cross-sectional geometry dependence of spontaneous phase transformation of copper nanowires

Molecular dynamics simulations have been performed to investigate the spontaneous phase transformation of copper nanowires. It is found that the spontaneous phase transformation exhibits distinct dependence on the cross-sectional geometry of the nanowires and can lead to the reconstruction of atoms into different atomistic configurations, e.g., pure hexagonal-close-packed crystals, fivefold deformation twins, and core/shell structures. For single-crystal copper nanowires, the critical cross-sectional size, above which no spontaneous phase transformation can occur, is determined. The physical mechanisms underlying the complicated transformation behavior are analyzed from the viewpoints of energy and stresses. •Molecular dynamics simulations are performed to study spontaneous phase transformation of copper nanowires.•Three different atomistic configurations after spontaneous phase transformation.•The physical mechanisms underlying the complicated transformation behavior are analyzed.