A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials

2007 ◽  
Vol 19 (3) ◽  
pp. 543-552 ◽  
Author(s):  
L. Wang ◽  
T. Maxisch ◽  
G. Ceder
Keyword(s):  
Thermal Stability ◽  
Cathode Materials ◽  
First Principles ◽  
Oxide Cathode ◽  
Thermal Stability Of

Thermal stability of zirconia-doped ceria surfaces: A first-principles molecular dynamics study

2020 ◽  
Vol 507 ◽  
pp. 144942
Author(s):  
Gege Zhou ◽  
Wen-Tong Geng ◽  
Wei Xiao ◽  
Lu Sun ◽  
Jianwei Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
First Principles ◽  
Doped Ceria ◽  
Thermal Stability Of ◽  
First Principles Molecular Dynamics

Investigating Local Degradation and Thermal Stability of Charged Nickel-Based Cathode Materials through Real-Time Electron Microscopy

2014 ◽  
Vol 6 (17) ◽  
pp. 15140-15147 ◽  
Author(s):  
Sooyeon Hwang ◽  
Seung Min Kim ◽  
Seong-Min Bak ◽  
Byung-Won Cho ◽  
Kyung Yoon Chung ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Thermal Stability ◽  
Real Time ◽  
Cathode Materials ◽  
Thermal Stability Of

Reaction mechanism of metal and pyrite under HPHT conditions and improvement of the properties

2022 ◽  
Author(s):  
Yao Wang ◽  
Dan Xu ◽  
Shan Gao ◽  
Qi Chen ◽  
Dayi Zhou ◽  
...  
Keyword(s):  
Thermal Stability ◽  
High Pressure ◽  
Reaction Mechanism ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Calculations ◽  
Mine Wastewater ◽  
Al Addition ◽  
Thermal Stability Of ◽  
Pyrite Tailings

Abstract Pyrite tailings are the main cause of acid mine wastewater. An idea was put forward to more effectively use pyrite, and it was modified by exploiting the reducibility of metal represented by Al under high-pressure and high-temperature (HPHT) conditions. Upon increasing the Al addition, the conductivity of pyrite were effectively improved, which is nearly 734-times higher than that of unmodified pyrite at room temperature. First-principles calculations were used to determine the influence of a high pressure on the pyrite lattice. The high pressure increased the thermal stability of pyrite, reduced pyrite to high-conductivity Fe7S8 (pyrrhotite) by Al, and prevented the formation of iron. Through hardness and density tests the influence of Al addition on the hardness and toughness of samples was explored. Finally the possibility of using other metal-reducing agents to improve the properties of pyrite was discussed.

Correction to Investigating the Local Degradation and Thermal Stability of Charged Ni-Based Cathode Materials through Real Time Electron Microscopy

2015 ◽  
Vol 7 (3) ◽  
pp. 2134-2134
Author(s):  
Sooyeon Hwang ◽  
Seung Min Kim ◽  
Seong-Min Bak ◽  
Byung-Won Cho ◽  
Kyung Yoon Chung ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Thermal Stability ◽  
Real Time ◽  
Cathode Materials ◽  
Thermal Stability Of
Sign in / Sign up

Export Citation Format

Share Document