First principles study on formation and migration energies of sodium and lithium in graphite

2021 ◽  
Vol 5 (8) ◽  
Author(s):  
Izumi Takahara ◽  
Teruyasu Mizoguchi
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Migration

First Principles Study of the Influence of the Local Steric Environment on the Incorporation and Migration of NO in a-SiO2

2019 ◽  
Vol 963 ◽  
pp. 194-198
Author(s):  
Manesh V. Mistry ◽  
Jonathon Cottom ◽  
K. Patel ◽  
A.M. El-Sayed ◽  
Gregor Pobegen ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Diffusion Paths ◽  
Dft Simulations ◽  
And Migration ◽  
Insight Into

The NO anneal has been shown to effectively remove 99% of defects in SiC based devices. However, the details of interactions of NO molecules with amorphous (a)-SiO2 and SiC/SiO2 interface are still poorly understood. We use DFT simulations to investigate the NO incorporation energies in a-SiO2, and how these are affected by the steric environment. The results explain the ease with which NO molecules incorporate into a-SiO2 and give an insight into the diffusion paths they take during annealing. We highlight the importance of exhaustive sampling for exploring NO diffusion pathways.

Tritium trapping and migration mechanisms in Li2O: a first-principles study

2019 ◽  
Vol 21 (10) ◽  
pp. 5474-5480
Author(s):  
Xin Xiang ◽  
Guikai Zhang ◽  
Feilong Yang ◽  
Tao Tang
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study ◽  
Migration Mechanism ◽  
And Migration

The tritium migration mechanism in Li2O is that the bred tritium is firstly trapped by oxygen vacancies, the tritium detrapped from oxygen vacancies subsequently forms tritium substituents, which then migrate by hopping along the lithium lattice.

Effects of Zr and V additions on the stability and migration of He in bcc W: A first-principles study

2019 ◽  
Vol 383 (23) ◽  
pp. 2777-2783
Author(s):  
Ningning Zhang ◽  
Yujuan Zhang ◽  
Yu Yang ◽  
Ping Zhang ◽  
Changchun Ge
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Migration ◽  
The Stability

Adsorption and migration of selenium atoms on a hydrogen-terminated diamond (0 0 1) surface: A first-principles study

2019 ◽  
Vol 162 ◽  
pp. 186-198
Author(s):  
Xuejie Liu ◽  
Yanzhao Wu ◽  
Haifeng Sun ◽  
Shiyang Sun ◽  
Yuan Ren ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Migration

Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (49) ◽  
pp. 43034-43040 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Double Perovskite ◽  
Vacancy Formation ◽  
First Principles Study ◽  
Oxygen Vacancy Formation ◽  
And Migration ◽  
Theoretical Insight ◽  
Insight Into

These calculations provided theoretical insight into the effect of the B-site Cr and Mo on the oxygen vacancy formation and migration in the double perovskite Sr2CrMoO6 using the DFT+U method.

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