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

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.

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

scholarly journals First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4

2019 ◽  
Vol 4 (3) ◽  
pp. 80 ◽  
Author(s):  
Jan Kuriplach ◽  
Aki Pulkkinen ◽  
Bernardo Barbiellini
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Magnetic Moments ◽  
Lithium Ion ◽  
Coincident Site Lattice ◽  
Interface Energy ◽  
First Principles Study ◽  
Lifepo4 Cathode ◽  
The Impact

Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The structure of the investigated grain boundary is obtained, and the corresponding interface energy is calculated. Other properties, such as ionic charges, magnetic moments, excess free volume, and the lifetime of positrons trapped at the interfaces are determined and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study.

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