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.

Oxygen vacancies induced ferromagnetic behaviors in Co3O4–: An experimental and first-principles study

2018 ◽  
Vol 660 ◽  
pp. 287-293 ◽  
Author(s):  
P. Wang ◽  
C. Jin ◽  
P. Li ◽  
D.X. Zheng ◽  
J.L. Gong ◽  
...  
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study

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.

Bridging or in-Plane Oxygen Vacancies for a High-Performance Chemoresistive Gas Sensors? a First-Principles Study

2020 ◽  
Vol MA2020-01 (28) ◽  
pp. 2111-2111
Author(s):  
Soufiane Krik ◽  
Andrea Gaiardo ◽  
Matteo Valt ◽  
Barbara Fabbri ◽  
Cesare Malagù ◽  
...  
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
High Performance ◽  
Oxygen Vacancies ◽  
First Principles Study

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (001) surface

2007 ◽  
Vol 601 (23) ◽  
pp. 5412-5418 ◽  
Author(s):  
Meng-Qiu Cai ◽  
Chun-Hong Tang ◽  
Xin Tan ◽  
Hui-Qiu Deng ◽  
Wang-Yu Hu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Atomic Structures ◽  
First Principles Study

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
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