scholarly journals A First-Principles Study: the Point Defects and Migration Mechanisms in MoTa alloy

2020 ◽  
Vol 10 (1) ◽  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
First Principles Study ◽  
And Migration

scholarly journals First-principles study of native point defects in Bi2Se3

AIP Advances ◽  
2013 ◽  
Vol 3 (5) ◽  
pp. 052105 ◽  
Author(s):  
L. Xue ◽  
P. Zhou ◽  
C. X. Zhang ◽  
C. Y. He ◽  
G. L. Hao ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

Point defects and Zn-doping in defective Laves phase C15 MgCu2: A first-principles study

2016 ◽  
Vol 122 ◽  
pp. 159-166 ◽  
Author(s):  
Jie Zheng ◽  
Xiao Tian ◽  
Lin Shao ◽  
Xiong-Ze Pan ◽  
Ping-Ying Tang ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Laves Phase ◽  
Zn Doping ◽  
First Principles Study

First-principles study of native point defects in ZnO

2000 ◽  
Vol 61 (22) ◽  
pp. 15019-15027 ◽  
Author(s):  
A. F. Kohan ◽  
G. Ceder ◽  
D. Morgan ◽  
Chris G. Van de Walle
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
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.

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.

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