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Core/shell structural transformation and brittle-to-ductile transition in nanowires
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View: Figures


Image of FIG. 1.
FIG. 1.

(a) Schematic of simulated ZnO NW with diameter D. (b) and (c) show the incipient core-shell structure of ZnO NW with D = 2.5 nm at temperature 5 K. (b) Top view of color-coded slip-vector field. (c) Top view of bond network, where the bonds are colored in black (shortest bond), blue (2nd shortest), and green (3rd shortest). Normal or elongated bonds are colored in red.

Image of FIG. 2.
FIG. 2.

Temperature dependence of the tensile stress-strain curve of ZnO NW with diameter D = 2.5 nm (a), 5 nm (b), and 10 nm (c).

Image of FIG. 3.
FIG. 3.

Intrinsic core-shell structure of the NW under tension for diameter 5 nm at temperature 1000 K. (a) Top view of slip-vector field. (b) Side view of slip-vector field of the slab shown in dashed black lines in (a). (c) Atomic structure of the same NW as shown in (a). Magenta dashed line delineates BCT- and HX-transformed zones. (d) Atomic structure of the same NW slab as in (b). Magenta dashed lines delineate the BCT and HX zones.

Image of FIG. 4.
FIG. 4.

Snapshot of slip-vector field of the 5 nm NW right before failure at temperature 100 K (a) and 1000 K (b). Corresponding atomic positions before (c) and after (d) failure at 100 K, and those before (e) and after (f) failure at 1000 K. Slip-vector field in a 1.5 nm-thick slab at the center of the NW is shown.

Image of FIG. 5.
FIG. 5.

Size-temperature phase diagram for the mechanical response of [0001]-oriented ZnO NW, where the temperature is scaled by the melting temperature.27 The circles and crosses denote response without and with structural transformation, respectively. The squares denote ductile failure, otherwise, the fracture is brittle.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Core/shell structural transformation and brittle-to-ductile transition in nanowires