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 Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2

2012 ◽  
Vol 25 (4) ◽  
pp. 618-622 ◽  
Author(s):  
Hiroki Moriwake ◽  
Akihide Kuwabara ◽  
Craig A. J. Fisher ◽  
Rong Huang ◽  
Taro Hitosugi ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Ion Migration

First-principles study on S and N doping graphene/SnS2 heterostructure for lithium-ion battery

2021 ◽  
Vol 769 ◽  
pp. 138391
Author(s):  
Congying Wang ◽  
Xirui Zhang ◽  
Yan Qian ◽  
Haiping Wu ◽  
Erjun Kan
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Study ◽  
N Doping

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 Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

2021 ◽  
Author(s):  
Kuan-Ching Wu ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
First Principles ◽  
Energy Barrier ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Near Surface ◽  
Lithium Diffusion ◽  
Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

First-principles study on h-BSi3 sheet as a promising high-performance anode for sodium-ion batteries

2021 ◽  
Author(s):  
Sankha Ghosh
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Lithium Ion ◽  
Sodium Ion ◽  
Earth’S Crust ◽  
Sodium Ion Batteries ◽  
First Principles Study ◽  
Earth's Crust

Seeking cheap, efficient and sustainable alternatives to lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) has emerged as a realm of research, due to the abundance of Na in the earth's crust.

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