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Characterization of surface and nonlinear elasticity in wurtzite ZnO nanowires
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10.1063/1.4729545
/content/aip/journal/jap/111/12/10.1063/1.4729545
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/12/10.1063/1.4729545

Figures

Image of FIG. 1.
FIG. 1.

Sample plots of , , , and against the surface weight w (in hartree/atom).

Image of FIG. 2.
FIG. 2.

Sample plots of and against the surface weight w (in hartree/atom).

Image of FIG. 3.
FIG. 3.

Comparison between full ab initio calculations and continuum model: (a) Young’s modulus; (b) axial relaxation strain.

Tables

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Table I.

Bulk parameters: units of , , and are in Å, while all other elastic constants are in GPa.

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Table II.

Slab elastic parameters (in hartree/atom) using PBE0 and PBESOL functionals.

Generic image for table
Table III.

Surface elastic parameters for ZnO (in N/m).

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Table IV.

Effective elastic Young’s modulus and residual stress (in hartree/atom) and in GPa.

Generic image for table
Table V.

Third derivative of energy, , at bulk . In parenthesis, at relaxed length. Effect of third derivative at the relaxed Young’s modulus (all in GPa). PBE0 functional is used and diameter defined as for both unrelaxed and relaxed wires.

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/content/aip/journal/jap/111/12/10.1063/1.4729545
2012-06-19
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Characterization of surface and nonlinear elasticity in wurtzite ZnO nanowires
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/12/10.1063/1.4729545
10.1063/1.4729545
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