First-Principles Study on Segregation Energy and Embrittling Potency of Hydrogen in NiΣ5(012) Tilt Grain Boundary

2004 ◽  
Vol 73 (2) ◽  
pp. 441-449 ◽  
Author(s):  
Masatake Yamaguchi ◽  
Motoyuki Shiga ◽  
Hideo Kaburaki
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Segregation Energy ◽  
First Principles Study ◽  
Tilt Grain Boundary

Co-segregation behavior of Sc and Zr solutes and their effect on the Al Σ5 (210) [110] symmetrical tilt grain boundary: a first-principles study

2019 ◽  
Vol 21 (35) ◽  
pp. 19437-19446
Author(s):  
Zhengbing Xiao ◽  
Jiawei Hu ◽  
Yu Liu ◽  
Fang Dong ◽  
Yuanchun Huang
Keyword(s):  
Mechanical Properties ◽  
Grain Boundary ◽  
First Principles ◽  
First Principles Calculations ◽  
Segregation Behavior ◽  
First Principles Study ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary

The research into the co-segregation behavior of Sc and Zr solutes and their effect on the mechanical properties of the Al Σ5 (210) [110] grain boundary was carried out by first principles calculations.

First-principles Study on Water Dissociation in Grain Boundary of MAPbI3 Perovskite

MRS Advances ◽  
2019 ◽  
Vol 4 (36) ◽  
pp. 1965-1971 ◽  
Author(s):  
M.A.A. Asad ◽  
K. Sato ◽  
K. Tsuruta
Keyword(s):  
Grain Boundary ◽  
Water Molecule ◽  
First Principles ◽  
First Principles Calculation ◽  
Water Dissociation ◽  
Ion Release ◽  
Dissociation Process ◽  
First Principles Study ◽  
Dissociation Dynamics ◽  
Tilt Grain Boundary

ABSTRACTUsing first-principles calculation, we investigate water-dissociation dynamics in a Σ5 tilt grain boundary (GB) of Methyl-Ammonium Lead Triiodide (MAPbI3) perovskite. We find that the water dissociation process undergoes with two-step reaction at the GB: one of H ions of a water molecule that segregates into the GB is dissociated, migrates along the GB, and is attracted by an N atom in the MAPbI3, following the H-ion release from the ammonium. The process thereby generates OH− ion and, in turn, leads to possible initiation of the degradation for crystallinity in the perovskite.

First-principles study of a tilt grain boundary in rutile

1996 ◽  
Vol 54 (19) ◽  
pp. 13727-13733 ◽  
Author(s):  
I. Dawson ◽  
P. D. Bristowe ◽  
M.-H. Lee ◽  
M. C. Payne ◽  
M. D. Segall ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
First Principles Study ◽  
Tilt Grain Boundary

Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

2016 ◽  
Vol 41 (47) ◽  
pp. 22214-22220 ◽  
Author(s):  
Fei Wang ◽  
Wensheng Lai ◽  
Rusong Li ◽  
Bin He ◽  
Sufen Li
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Α Al2o3

First-principles study of grain boundary sliding inα−Al2O3

2007 ◽  
Vol 75 (18) ◽  
Author(s):  
Kaoru Nakamura ◽  
Teruyasu Mizoguchi ◽  
Naoya Shibata ◽  
Katsuyuki Matsunaga ◽  
Takahisa Yamamoto ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Grain Boundary Sliding ◽  
First Principles Study ◽  
Boundary Sliding
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