scholarly journals The Decomposition Formula of ⟨001⟩ Symmetrical Tilt Grain Boundaries

2015 ◽  
Vol 56 (12) ◽  
pp. 1945-1952 ◽  
Author(s):  
Kazutoshi Inoue ◽  
Mitsuhiro Saito ◽  
Zhongchang Wang ◽  
Motoko Kotani ◽  
Yuichi Ikuhara
Keyword(s):  
Grain Boundaries ◽  
Decomposition Formula ◽  
Symmetrical Tilt

Structure and Stability of Grain Boundaries in Molybdenum with Segregated Carbon Impurities

1999 ◽  
Vol 578 ◽  
Author(s):  
R. Janisch ◽  
T. Ochs ◽  
A. Merkle ◽  
C. Elsässer
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Carbide Phases ◽  
Carbon Impurities ◽  
Transmission Electron ◽  
Local Density Functional Theory ◽  
Symmetrical Tilt

AbstractThe segregation of interstitial impurities to symmetrical tilt grain boundaries (STGB) in bodycentered cubic transition metals is studied by means of ab-initio electronic-structure calculations based on the local density functional theory (LDFT). Segregation energies as well as changes in atomic and electronic structures at the ΣE5 (310) [001] STGB in Mo caused by segregated interstitial C atoms are investigated. The results are compared to LDFT data obtained previously for the pure Σ5 (310) [001] STGB in Mo. Energetic stabilities and structural parameters calculated ab initio for several crystalline Molybdenum Carbide phases with cubic, tetragonal or hexagonal symmetries and different compositions, MoCx, are reported and compared to recent high-resolution transmission electron microscopy (HRTEM) observations of MoCx, intergranular films and precipitates formed by C segregation to a Σ5 (310) [001] STGB in a Mo bicrystal.

scholarly journals On the Periodicity of ⟨001⟩ Symmetrical Tilt Grain Boundaries

2015 ◽  
Vol 56 (3) ◽  
pp. 281-287 ◽  
Author(s):  
Kazutoshi Inoue ◽  
Mitsuhiro Saito ◽  
Zhongchang Wang ◽  
Motoko Kotani ◽  
Yuichi Ikuhara
Keyword(s):  
Grain Boundaries ◽  
Symmetrical Tilt

Ab initio perspective of the 〈110〉 symmetrical tilt grain boundaries in bcc Fe: application of local energy and local stress

2014 ◽  
Vol 49 (11) ◽  
pp. 3980-3995 ◽  
Author(s):  
Somesh Kr. Bhattacharya ◽  
Shingo Tanaka ◽  
Yoshinori Shiihara ◽  
Masanori Kohyama
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Local Stress ◽  
Local Energy ◽  
Symmetrical Tilt

Atomic structure of Σ7(0112) symmetrical tilt grain boundaries in α-Al2O3

1995 ◽  
Vol 72 (3) ◽  
pp. 529-544 ◽  
Author(s):  
Fu-Rong Chen ◽  
Chia-Chi Chu ◽  
Jian-Yih Wang ◽  
Li Chang
Keyword(s):  
Grain Boundaries ◽  
Atomic Structure ◽  
Symmetrical Tilt ◽  
Α Al2o3

scholarly journals High Temperature Deformation Behavior of [0001] Symmetrical Tilt Σ7 and Σ21 Grain Boundaries in Alumina Bicrystals

2004 ◽  
Vol 45 (7) ◽  
pp. 2122-2127 ◽  
Author(s):  
Satoru Hanyu ◽  
Hitoshi Nishimura ◽  
Katsuyuki Matsunaga ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara ◽  
...  
Keyword(s):  
High Temperature ◽  
Grain Boundaries ◽  
Deformation Behavior ◽  
High Temperature Deformation ◽  
Temperature Deformation ◽  
Symmetrical Tilt

Theoretical Study of Polar and Non-Polar Interfaces in Compound Semiconductors: A Thermodynamic Analysis Based on Electronic Structure Calculations

1992 ◽  
Vol 278 ◽  
Author(s):  
M. Kohyama ◽  
S. Kose ◽  
R. Yamamoto
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Compound Semiconductors ◽  
Binding Energies ◽  
Chemical Potentials ◽  
Zinc Blende ◽  
Thermodynamic Potentials ◽  
Symmetrical Tilt ◽  
The Stability ◽  
Structure Calculations

AbstractPolar and non-polar interfaces of grain boundaries in compound semiconductors can be defined by the stoichlometry in the interface region, and It Is possible to construct two polar and one non-polar Interfaces for a symmetrical tilt grain boundary In the zinc-blende structure of which the Interface Is polar surfaces. The atomic and electronic structures of polar and non-polar interfaces of the {122} Σ=9 grain boundary in SIC have been examined by using the SCTB method coupled with the supercell technique. By using the calculated binding energies, the relative stability of the polar and non-polar interfaces has been analyzed through calculations of the thermodynamic potentials as a function of the atomic chemical potentials. It has been shown that the wrong bonds and the stoichlometry much Influence the stability and properties of grain boundaries in SiC. The stability of polar Interfaces In heterovalent compound semiconductors has been discussed.

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