First-principles determination of theΣ=13{510} symmetric tilt boundary structure in silicon and germanium

1998 ◽  
Vol 58 (17) ◽  
pp. 11241-11245 ◽  
Author(s):  
J. R. Morris ◽  
Z.-Y. Lu ◽  
D. M. Ring ◽  
J.-B. Xiang ◽  
K.-M. Ho ◽  
...  
Keyword(s):  
First Principles ◽  
Tilt Boundary ◽  
Boundary Structure ◽  
Symmetric Tilt ◽  
Silicon And Germanium ◽  
Symmetric Tilt Boundary

Structure, Energy, and Electronic Properties of the Σ = 13 {510} Tilt Grain Boundary Structure In Si

1997 ◽  
Vol 492 ◽  
Author(s):  
J. R. Morris ◽  
Z.-Y. Lu ◽  
D. M. Ring ◽  
J.-B. Xiang ◽  
K.-M. Ho ◽  
...  
Keyword(s):  
First Principles ◽  
Tight Binding ◽  
Tilt Boundary ◽  
Boundary Structure ◽  
Energy Structure ◽  
First Principles Calculations ◽  
Grain Boundary Structure ◽  
Symmetric Tilt ◽  
Symmetric Tilt Boundary ◽  
Empirical Approaches

ABSTRACTWe have examined a variety of structures for the {510} symmetric tilt boundary in Si, using first-principles calculations. These calculations show that the observed structure in Si is the lowest energy structure. This structure is more complicated than what is necessary to preserve four-fold coordination. We compare the results to classical and tight-binding models, in order to test these empirical approaches.

Misorientation behavior of an aluminum bicrystal with 15.7° symmetric tilt boundary using simple shear

2007 ◽  
Vol 42 (18) ◽  
pp. 7673-7677 ◽  
Author(s):  
Jui-Chao Kuo ◽  
Delphic Chen ◽  
Shih-Heng Tung ◽  
Ming-Hsiang Shih
Keyword(s):  
Simple Shear ◽  
Tilt Boundary ◽  
Symmetric Tilt ◽  
Symmetric Tilt Boundary

Atomic structure of a ∑ = 5 (310) symmetric tilt boundary in Au

1988 ◽  
Vol 22 (7) ◽  
pp. 1093-1096 ◽  
Author(s):  
F. Cosandey ◽  
Siu-Wai Chan ◽  
P. Stadelmann
Keyword(s):  
Atomic Structure ◽  
Tilt Boundary ◽  
Symmetric Tilt ◽  
Symmetric Tilt Boundary

Grain Boundary Structure and Its Energy of Symmetric Tilt Boundary in Copper

2004 ◽  
Vol 467-470 ◽  
pp. 807-812 ◽  
Author(s):  
Naoki Takata ◽  
Kenichi Ikeda ◽  
Fusahito Yoshida ◽  
H. Nakashima ◽  
Hiroshi Abe
Keyword(s):  
Grain Boundary ◽  
Free Volume ◽  
Atomic Structure ◽  
Boundary Energy ◽  
Tilt Boundary ◽  
Grain Boundary Energy ◽  
Structural Units ◽  
Symmetric Tilt ◽  
Tilt Boundaries ◽  
Symmetric Tilt Boundary

In the present study, grain boundary energy and atomic structure of <110> symmetric tilt boundaries in copper were evaluated by molecular dynamics (MD) simulation. From the simulations, the grain boundary energy of <110> symmetric tilt boundaries depended on misorientation angle and there were large energy cusps at the misorientation angles which corresponded to (111) S 3 and (113) S 11 symmetric tilt boundaries. It was found that the atomic structure of each <110> symmetric tilt boundary was described by the combination of three kinds of structural units which consisted of (331) S 19, (111) S 3 and (113) S 11 symmetric tilt boundaries and two single crystal units which consisted of (110) S 1and (001) S 1 single crystals. From the the analysis of the excess free volume in each grain boundary, it was found that the energy of structural units depended on the excess free volume of the units and that the misorientation dependence of grain boundary energy agreed with that of the free volume in grain boundaries.

scholarly journals A Molecular Dynamics Study of the Energy and Structure of the Symmetric Tilt Boundary of Iron

2008 ◽  
Vol 48 (11) ◽  
pp. 1582-1591 ◽  
Author(s):  
Yasushi Shibuta ◽  
Shinya Takamoto ◽  
Toshio Suzuki
Keyword(s):  
Molecular Dynamics ◽  
Tilt Boundary ◽  
Symmetric Tilt ◽  
Symmetric Tilt Boundary

scholarly journals Non-linear Current-Voltage Property across Σ5(210) Symmetric Tilt Boundary in Nb-Doped SrTiO3 Bicrystal

2004 ◽  
Vol 45 (7) ◽  
pp. 2112-2116 ◽  
Author(s):  
Masaru Nishi ◽  
Tomohito Tanaka ◽  
Katsuyuki Matsunaga ◽  
Yuichi Ikuhara ◽  
Takahisa Yamamoto
Keyword(s):  
Tilt Boundary ◽  
Linear Current ◽  
Symmetric Tilt ◽  
Current Voltage ◽  
Non Linear ◽  
Symmetric Tilt Boundary
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