Nitrogen diffusion in hafnia and the impact of nitridation on oxygen and hydrogen diffusion: A first-principles study

2015 ◽  
Vol 117 (3) ◽  
pp. 034303 ◽  
Author(s):  
Rajesh Sathiyanarayanan ◽  
R. K. Pandey ◽  
K. V. R. M. Murali
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
Nitrogen Diffusion ◽  
First Principles Study ◽  
The Impact

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 hydrogen diffusion inα−Al2O3and liquid alumina

2004 ◽  
Vol 69 (2) ◽  
Author(s):  
A. B. Belonoshko ◽  
A. Rosengren ◽  
Q. Dong ◽  
G. Hultquist ◽  
C. Leygraf
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Liquid Alumina

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.

scholarly journals Insights into the Impact of Yttrium Doping at the Ba and Ti Sites of BaTiO3 on the Electronic Structures and Optical Properties: A First-Principles Study

ACS Omega ◽  
2020 ◽  
Vol 5 (25) ◽  
pp. 15502-15509
Author(s):  
Adil Alshoaibi ◽  
Mohammed Benali Kanoun ◽  
Bakhtiar Ul Haq ◽  
Salem AlFaify ◽  
Souraya Goumri-Said
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Impact ◽  
Yttrium Doping

Effects of chemical substitutions on the properties of azacalixphyrins: a first-principles study

2016 ◽  
Vol 18 (39) ◽  
pp. 27308-27316 ◽  
Author(s):  
Gabriel Marchand ◽  
Olivier Siri ◽  
Denis Jacquemin
Keyword(s):  
First Principles ◽  
Near Infrared ◽  
Infrared Region ◽  
First Principles Study ◽  
Near Infrared Region ◽  
The Impact

Azacalixphyrins are particularly stable macrocycles absorbing light up to the near infrared region, and we present here the first investigation of the impact of substitutions on their properties.

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