Ab initio study of structural transition and pseudoelasticity in Cu nanowires
作者： Nguyen Tuan Hung , Do Van Truong
DOI: 10.1016/J.SUSC.2015.05.004
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摘要: 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 small cross sectional diameters below 1.38 nm, surface stresses alone may cause transform from face-centred-cubic (FCC) body-centred-tetragonal (BCT) structures. Under loading unloading conditions, structural transition BCT face-centred-tetragonal (FCT) structures reversibly occurs is key explain pseudoelastic behaviour 〈100〉/{110} NWs. The properties NWs investigated depend not only on diameter size but also surface.
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