First-principles study on defect chemistry and migration of oxide ions in ceria doped with rare-earth cations

2009 ◽  
Vol 11 (17) ◽  
pp. 3241 ◽  
Author(s):  
Masanobu Nakayama ◽  
Manfred Martin
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Defect Chemistry ◽  
First Principles Study ◽  
And Migration ◽  
Oxide Ions

scholarly journals First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

2020 ◽  
Author(s):  
Julius Koettgen ◽  
Christopher Bartel ◽  
Jimmy-Xuan Shen ◽  
Kristin Persson ◽  
Gerbrand Ceder
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
First Principles ◽  
Activation Barrier ◽  
Migration Path ◽  
First Principles Study ◽  
Trivalent Rare Earth

Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations

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.

A first-principles study of βF′ phase in magnesium-rare earth binary systems

2019 ◽  
Vol 170 ◽  
pp. 109126
Author(s):  
Y.X. Liu ◽  
H. Liu ◽  
Y.M. Zhu ◽  
N.C. Wilson ◽  
J.F. Nie
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Binary Systems ◽  
First Principles Study
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