The interface and surface effects of bicrystal nanowires on their
mechanical behaviors under uniaxial stretching
Supporting Information
Fenying Wang, Yunhong Liu, Xing Yin, Nan Wang, Dongxu Wang, Yajun Gao, Jianwei Zhao*
Key Laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry
and Chemical Engineering, Nanjing University, Nanjing, China 210008
*Corresponding
author. Email: zhaojw@nju.edu.cn, Tel/fax: +86-25-83596523
A. Mpeg animation
The whole deformation processes of the three bicrystals nanowires (NWs) are given as .mpeg files.
File: 110-100.mpeg for the tensile of [110]||[100] bicrystals.
File: 111-100.mpeg for the tensile of [111]||[100] bicrystals.
File: 111-110.mpeg for the tensile of [111]||[110] bicrystals.
Video1: A movie of deformation behavior of [110]||[100] bicrystals with twist angles of 10 degrees.
Video2: A movie of deformation behavior of [110]||[100] bicrystals with twist angles of 20 degrees.
Video3: A movie of deformation behavior of [110]||[100] bicrystals with twist angles of 30 degrees.
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B. Typical Sectional View of the NWs during the tensile
Figure SI-1 presents several typical pictures of the sectional view of three bicrystals during the uniaxial
tensile. Picture (a) clearly shows the surface fusional region in the [110]||[100] bicrystals, which may
have significant influence on the binding of the two grains. The propagation of the crack along the
interface is attractive. Further investigation on the dynamics of the crack formation and propagation
would be helpful in the understanding of the failure of both macro- and micro-sized materials as well as
the nano-devices. Systematic study of this process will be published elsewhere.
From the picture (b), we can see multiple sliding planes along 45 with respect to the tensile axis
emerged at the [100] side near the interface (see text).
Picture (c) showed the recrystallization process near the [111]||[110] interface. Attended by the local
orientation switching, the original interface can not be discerned anymore (see text).
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Figure SI-1: Several typical sectional view of the three bicrystals during the uniaxial tensile. The
corresponding strains are marked under the snapshots. (a), (b) and (c) are [110]||[100], [111]||[100] and
[111]||[110] bicrystals separately.
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C. Radial distribution function
Figure SI-2 presents the radial distribution function (RDF) analysis of atomic configurations of the
three NWs at stages before tensile and after breaking. Only slight changes are observed for [110]||[100]
and [111]||[110] bicrystals, corresponding well to the slipping deformation of the NWs. The relatively
large reduction of the RDF peaks in [111]||[100] bicrystals is because of local amorphization at the [100]
part near the interface.
Figure SI-2. Radial distribution function (RDF) analysis of atomic configurations of the three NWs at
stages before tensile and after breaking.
D. The representative deformation behaviors at different twist angles
Video S1 A movie of deformation behavior of [110]||[100] with 10° twist angles.
Video S2 A movie of deformation behavior of [110]||[100] with 20° twist angles.
Video S3 A movie of deformation behavior of [110]||[100] with 30° twist angles.
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