Pressure-Induced High-Energy-Density BeN4 Materials with Nitrogen Chains: First-Principles Study

2021 ◽  
Author(s):  
Xunjiang Zhang ◽  
Xing Xie ◽  
Huafeng Dong ◽  
Xin Zhang ◽  
Fugen Wu ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Study

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.

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 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.

Trends of the macroscopic behaviors of energetic compounds: insights from first-principles calculations

2019 ◽  
Vol 21 (43) ◽  
pp. 24034-24041
Author(s):  
Chuli Sun ◽  
Weijing Zhang ◽  
Yongjun Lü ◽  
Feng Wang ◽  
Wei Guo ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Calculations ◽  
Energetic Compounds ◽  
High Energy Density Materials ◽  
The Relationship

Studies on the relationship between the microscopic properties and macroscopic behaviors of energetic compounds may provide clues for the synthesis and assessment of novel high energy density materials.

scholarly journals N2H: a novel polymeric hydronitrogen as a high energy density material

2015 ◽  
Vol 3 (8) ◽  
pp. 4188-4194 ◽  
Author(s):  
Ketao Yin ◽  
Yanchao Wang ◽  
Hanyu Liu ◽  
Feng Peng ◽  
Lijun Zhang
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Pressures ◽  
High Energy ◽  
High Energy Density ◽  
Structure Search ◽  
High Energy Density Material

Based on the first-principles structure search methodology, a hitherto unknown stable polymeric N2H phase is discovered at high pressures.

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
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