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

1502 Ab Initio Local Energy and Local Stress: Applications to Impurity Segregation and Elastic Constants at Grain Boundaries

2013 ◽  
Vol 2013.26 (0) ◽  
pp. _1502-1_-_1502-3_
Author(s):  
Masanori KOHYAMA ◽  
Somesh BHATTACHARYA ◽  
Hao WANG ◽  
Shingo TANAKA ◽  
Yoshinori SHIIHARA
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Elastic Constants ◽  
Local Stress ◽  
Local Energy ◽  
Impurity Segregation

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.

1002 First-Principles Analysis of Local Energy and Local Stress : Applications to Metallic Grain Boundaries and Defects

2012 ◽  
Vol 2012.25 (0) ◽  
pp. 492-493
Author(s):  
Masanori KOHYAMA ◽  
Hao WANG ◽  
Shingo TANAKA ◽  
Yoshinori SHIIHARA ◽  
Shoji ISHIBASHI
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Local Stress ◽  
Local Energy

009 Ab Initio Local-Energy and Local-Stress Analysis of Fe/TiC Interfaces

2015 ◽  
Vol 2015.28 (0) ◽  
pp. _009-1_-_009-2_
Author(s):  
Masanori KOHYAMA ◽  
Vikas SHARMA ◽  
Shingo TANAKA ◽  
Yoshinori SHIIHARA
Keyword(s):  
Ab Initio ◽  
Stress Analysis ◽  
Local Stress ◽  
Local Energy

Ab-Initio Local-Energy Analysis of Segregation of sp Elements in Fe Grain Boundaries

2016 ◽  
Vol 2016.29 (0) ◽  
pp. 4_237
Author(s):  
Somesh Kr. Bhattacharya ◽  
Masanori KOHYAMA ◽  
Shingo TANAKA ◽  
Yoshinori SHIIHARA
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Energy Analysis ◽  
Local Energy

scholarly journals Development of Ab-Initio Local-Energy and Local-Stress Schemes and Applications to Materials Interfaces

Materia Japan ◽  
2014 ◽  
Vol 53 (9) ◽  
pp. 405-409
Author(s):  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Yoshinori Shiihara
Keyword(s):  
Ab Initio ◽  
Local Stress ◽  
Local Energy

Ab-Initio Determination of the Atomic Structure of Symmetrical Tilt Grain Boundaries in BCC Transition Metals

1997 ◽  
Vol 492 ◽  
Author(s):  
C. Elsässer ◽  
O. Beck ◽  
T. Ochs ◽  
B. Meyer
Keyword(s):  
Transition Metals ◽  
Grain Boundary ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Density Functional ◽  
Local Density ◽  
High Symmetry ◽  
Many Body ◽  
Local Density Functional Theory ◽  
Symmetrical Tilt

ABSTRACTAtomistic simulations of grain-boundary structures in body-centered cubic transition metals have revealed that angle-dependent contributions to interatomic interactions are essential. Unfortunately, the results of presently available empirical many-body potentials are not yet always sufficiently reliable for quantitative theoretical predictions of grain-boundary structures, which are consistent with experimental observations, e.g. by high-resolution transmission electron microscopy.Ab-initio electronic-structure calculations based on the local-density-functional theory offer the possibility to determine accurately the microscopic structures of special, high-symmetry grain boundaries, which can be used as data bases for the improvement of empirical many-body potentials. Such ab-initio calculations, with a mixed-basis pseudopotential method and grain-boundary supercells, are presented for Σ5 (310) [001] 36.87° symmetrical tilt grain boundaries in Niobium and Molybdenum.

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