First-Principles Prediction of Na Diffusivity in Doped NaCrO2 Layered Cathode Materials with van der Waals Interactions

2020 ◽  
Vol 124 (23) ◽  
pp. 12239-12248
Author(s):  
Jialiang Wei ◽  
Leon Shaw ◽  
Wei Chen
Keyword(s):  
Cathode Materials ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Layered Cathode Materials

scholarly journals First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions

2018 ◽  
Vol 6 (40) ◽  
pp. 19502-19519 ◽  
Author(s):  
Jan-Hendrik Pöhls ◽  
Zhe Luo ◽  
Umut Aydemir ◽  
Jon-Paul Sun ◽  
Shiqiang Hao ◽  
...  
Keyword(s):  
Detailed Analysis ◽  
First Principles ◽  
Van Der Waals ◽  
Experimental Studies ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Prediction Of Properties

van der Waals interactions enhanced the prediction of properties in layered thermoelectrics.

scholarly journals Coexistence of plastic and partially diffusive phases in a helium-methane compound

2020 ◽  
Vol 7 (10) ◽  
pp. 1540-1547
Author(s):  
Hao Gao ◽  
Cong Liu ◽  
Andreas Hermann ◽  
Richard J Needs ◽  
Chris J Pickard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Helium Atoms ◽  
Wide Range ◽  
Pure Methane ◽  
The Universe

Abstract Helium and methane are major components of giant icy planets and are abundant in the universe. However, helium is the most inert element in the periodic table and methane is one of the most hydrophobic molecules, thus whether they can react with each other is of fundamental importance. Here, our crystal structure searches and first-principles calculations predict that a He3CH4 compound is stable over a wide range of pressures from 55 to 155 GPa and a HeCH4 compound becomes stable around 105 GPa. As nice examples of pure van der Waals crystals, the insertion of helium atoms changes the original packing of pure methane molecules and also largely hinders the polymerization of methane at higher pressures. After analyzing the diffusive properties during the melting of He3CH4 at high pressure and high temperature, in addition to a plastic methane phase, we have discovered an unusual phase which exhibits coexistence of diffusive helium and plastic methane. In addition, the range of the diffusive behavior within the helium-methane phase diagram is found to be much narrower compared to that of previously predicted helium-water compounds. This may be due to the weaker van der Waals interactions between methane molecules compared to those in helium-water compounds, and that the helium-methane compound melts more easily.

The Key Role of van der Waals Interactions in MPc/Au(111) (M = Co, Fe, H2) Systems Based on First-Principles Calculations

2014 ◽  
Vol 118 (48) ◽  
pp. 27843-27849 ◽  
Author(s):  
Shaoyuan Li ◽  
Jialei Hao ◽  
Feifei Li ◽  
Ziping Niu ◽  
Zhenpeng Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
First Principles Calculations
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