Abstract
Abstract In this study, ab initio density functional theory calculations are used to investigate the intrinsic mechanical responses of copper nanowires with an initial 〈100〉 axis and {110} side surfaces (〈100〉/{110} Cu NWs) under a large tensile strain. For the small cross sectional diameters below 1.38 nm, surface stresses alone may cause to transform from an initial face-centred-cubic (FCC) to a body-centred-tetragonal (BCT) structures. Under loading and unloading conditions, the structural transition from a BCT to a face-centred-tetragonal (FCT) structures reversibly occurs and is a key to explain the pseudoelastic behaviour of the 〈100〉/{110} Cu NWs. The mechanical properties of the Cu NWs investigated depend not only on diameter size but also side surface.
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