Finite-temperature property-maps of Li–Mn–Ni–O cathode materials from ab initio calculations

2018 ◽  
Vol 6 (14) ◽  
pp. 5687-5694 ◽  
Author(s):  
Jan-Michael Albina ◽  
Anika Marusczyk ◽  
Thomas Hammerschmidt ◽  
Thomas Eckl ◽  
Ralf Drautz
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cathode Materials ◽  
Finite Temperature ◽  
Electrode Materials ◽  
Temperature Property ◽  
Ni Content ◽  
Property Map

Property map of the voltage for Li–Mn–Ni–O electrode materials as a function of the ratio of Li2MnO3·LiMnO2 and the Ni content in LiMnO2 at T = 300 K.

scholarly journals Sparse sampling approach to efficient ab initio calculations at finite temperature

2020 ◽  
Vol 101 (3) ◽  
Author(s):  
Jia Li ◽  
Markus Wallerberger ◽  
Naoya Chikano ◽  
Chia-Nan Yeh ◽  
Emanuel Gull ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Finite Temperature ◽  
Sparse Sampling ◽  
Sampling Approach

Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations

2014 ◽  
Vol 16 (23) ◽  
pp. 11233-11242 ◽  
Author(s):  
R. C. Longo ◽  
F. T. Kong ◽  
Santosh KC ◽  
M. S. Park ◽  
J. Yoon ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Cathode Materials ◽  
Chemical Potential ◽  
Li Ion Batteries ◽  
Li Ion ◽  
O Phase

The Li–Mn–O phase diagram as a function of the chemical potential of Li and O and the pH.

Obstacles toward unity efficiency of LiNi 1-2x Co x Mn x O 2 (x = 0 ∼ 1/3) (NCM) cathode materials: Insights from ab initio calculations

2017 ◽  
Vol 340 ◽  
pp. 217-228 ◽  
Author(s):  
Chaoping Liang ◽  
Roberto C. Longo ◽  
Fantai Kong ◽  
Chenxi Zhang ◽  
Yifan Nie ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cathode Materials

Structural and electrochemical properties of Mg-doped nickel based cathode materials LiNi0.6Co0.2Mn0.2−xMgxO2 for lithium ion batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (108) ◽  
pp. 88773-88779 ◽  
Author(s):  
Zhenjun Huang ◽  
Zhixing Wang ◽  
Xiaobo Zheng ◽  
Huajun Guo ◽  
Xinhai Li ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Electrochemical Properties ◽  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
Lithium Ion ◽  
The Impact ◽  
Mg Doped

Combined with experiments and ab initio calculations, we investigated the impact of the substitution of Mn with Mg in LiNi0.6Co0.2Mn0.2O2.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document