scholarly journals Ab initio and atomistic simulation of local structure and defect segregation on the tilt grain boundaries in silicon

2015 ◽  
Vol 118 (13) ◽  
pp. 135704 ◽  
Author(s):  
Vitaly Yu. Lazebnykh ◽  
Andrey S. Mysovsky
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Local Structure ◽  
Atomistic Simulation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

Ab initio molecular dynamics study on local structure and dynamic properties of liquid Ni62Nb38 alloy

2021 ◽  
Vol 27 ◽  
pp. 102207
Author(s):  
Feiyun Chen ◽  
Chengcheng Cao ◽  
Qiu Zhong ◽  
Jianjun Liu ◽  
Liping Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Structure ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics

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.

Atomistic simulation of a dislocation shear loop interacting with grain boundaries in nanocrystalline aluminium

2009 ◽  
Vol 17 (5) ◽  
pp. 055008 ◽  
Author(s):  
E Bitzek ◽  
C Brandl ◽  
D Weygand ◽  
P M Derlet ◽  
H Van Swygenhoven
Keyword(s):  
Grain Boundaries ◽  
Atomistic Simulation

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

Ab-Initio Investigations of Surfaces and Grain Boundaries in Germanium

1992 ◽  
pp. 169-175
Author(s):  
M. C. Payne ◽  
G. P. Francis ◽  
M. Needels ◽  
E. Tarnow ◽  
P. Dallot ◽  
...  
Keyword(s):  
Ab Initio ◽  
Grain Boundaries

scholarly journals Local Structure of Glassy Lithium Phosphorus Oxynitride Thin Films: A Combined Experimental and Ab Initio Approach

2020 ◽  
Vol 59 (49) ◽  
pp. 22185-22193
Author(s):  
Maxwell A. T. Marple ◽  
Thomas A. Wynn ◽  
Diyi Cheng ◽  
Ryosuke Shimizu ◽  
Harris E. Mason ◽  
...  
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Local Structure ◽  
Lithium Phosphorus Oxynitride ◽  
Ab Initio Approach

Atomistic Simulation Study of Dislocations and Grain Boundaries in Nanoscale Semiconductors

2003 ◽  
Vol 93 ◽  
pp. 375-380
Author(s):  
Kinichi Masuda-Jindo ◽  
R. Kikuchi ◽  
Seizo Obata ◽  
M. Menon
Keyword(s):  
Grain Boundaries ◽  
Simulation Study ◽  
Atomistic Simulation ◽  
Nanoscale Semiconductors
Sign in / Sign up

Export Citation Format

Share Document