Atomistic simulation of [001] symmetrical tilt grain boundaries in NiAl

1998 ◽  
Vol 78 (1) ◽  
pp. 29-56 ◽  
Author(s):  
Yuri Mishin ◽  
Diana Farkas
Keyword(s):  
Grain Boundaries ◽  
Atomistic Simulation ◽  
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
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