Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria

2017 ◽  
Vol 19 (15) ◽  
pp. 9957-9973 ◽  
Author(s):  
Julius Koettgen ◽  
Tobias Zacherle ◽  
Steffen Grieshammer ◽  
Manfred Martin
Keyword(s):  
Ab Initio ◽  
Oxygen Diffusion ◽  
Ab Initio Calculation ◽  
Doped Ceria

Doping ceria with Sm increases the oxygen jump attempt frequency.

Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria

2018 ◽  
Vol 97 (2) ◽  
Author(s):  
Julius Koettgen ◽  
Peter C. Schmidt ◽  
Tomáš Bučko ◽  
Manfred Martin
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Oxygen Diffusion ◽  
Ab Initio Calculation ◽  
Doped Ceria

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

scholarly journals Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species

ACS Omega ◽  
2021 ◽  
Author(s):  
Muhammad Fahad Arshad ◽  
Ling-Nan Wu ◽  
Achraf El Kasmi ◽  
Wu Qin ◽  
Zhen-Yu Tian
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Ab Initio Calculation
Sign in / Sign up

Export Citation Format

Share Document