Effect of dopants on grain boundary decohesion of Ni: A first-principles study

2008 ◽  
Vol 93 (22) ◽  
pp. 223113 ◽  
Author(s):  
Suchismita Sanyal ◽  
Umesh V. Waghmare ◽  
P. R. Subramanian ◽  
Michael F. X. Gigliotti
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
First Principles Study ◽  
Grain Boundary Decohesion

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.

First-principles study of the effect of boron on grain boundary in NiAl

2016 ◽  
Vol 121 ◽  
pp. 1-5
Author(s):  
Fan Ji ◽  
Shang-Yi Ma ◽  
Tong-Zheng Xin ◽  
Shao-Qing Wang
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
First Principles Study

First-principles study on the effect and magnetism of iron segregation in Cu grain boundary

2017 ◽  
Vol 52 (8) ◽  
pp. 4309-4322 ◽  
Author(s):  
Fanshun Meng ◽  
Xiaoming Lu ◽  
Yongli Liu ◽  
Yang Qi
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
First Principles Study
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