Improved first-principles equation-of-state table of deuterium for high-energy-density applications

2021 ◽  
Vol 104 (14) ◽  
Author(s):  
D. I. Mihaylov ◽  
V. V. Karasiev ◽  
S. X. Hu ◽  
J. R. Rygg ◽  
V. N. Goncharov ◽  
...  
Keyword(s):  
Equation Of State ◽  
Energy Density ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
State Table

Metallic and anti-metallic properties of strongly covalently bonded energetic AlN5 nitrides

2019 ◽  
Vol 21 (22) ◽  
pp. 12029-12035 ◽  
Author(s):  
Zhao Liu ◽  
Da Li ◽  
Yan Liu ◽  
Tian Cui ◽  
Fubo Tian ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Hardness ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Calculations ◽  
Covalently Bonded

Nitrogen-rich AlN5 with high energy density and high hardness has been predicted by the first principles calculations.

The equation of state package FEOS for high energy density matter

2018 ◽  
Vol 227 ◽  
pp. 117-125 ◽  
Author(s):  
Steffen Faik ◽  
Anna Tauschwitz ◽  
Igor Iosilevskiy
Keyword(s):  
Equation Of State ◽  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Density Matter

The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries

2016 ◽  
Vol 9 (3) ◽  
pp. 984-991 ◽  
Author(s):  
M. Saubanère ◽  
E. McCalla ◽  
J.-M. Tarascon ◽  
M.-L. Doublet
Keyword(s):  
Energy Density ◽  
Dft Calculations ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
Atomic Charges ◽  
Li Ion Batteries ◽  
Redox Mechanism ◽  
Orbital Interactions ◽  
Li Ion

This paper aims to identify robust descriptors to rationalize the anionic redox mechanism in layered Li-rich TM-oxides using conceptual tools, such as atomic charges, orbital interactions and crystal orbital overlap populations (COOP), based on first-principles DFT calculations.

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1−xPO4

2014 ◽  
Vol 2 (30) ◽  
pp. 11948-11957 ◽  
Author(s):  
Fiona C. Strobridge ◽  
Derek S. Middlemiss ◽  
Andrew J. Pell ◽  
Michal Leskes ◽  
Raphaële J. Clément ◽  
...  
Keyword(s):  
Energy Density ◽  
Dft Calculations ◽  
First Principles ◽  
Nmr Spectra ◽  
High Energy ◽  
High Energy Density ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Local Environments ◽  
Li Ion

DFT calculations are used to assign and rationalise the local environments in the 31P NMR spectra of LiFexCo1−xPO4.

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