scholarly journals A comparative study on the functionality of S- and P-based lubricant additives by combined first principles and experimental analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47753-47760 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. De Barros Bouchet ◽  
S. Mambingo-Doumbe ◽  
J. M. Martin
Keyword(s):  
Shear Strength ◽  
Comparative Study ◽  
Surface Chemistry ◽  
Tribological Properties ◽  
Experimental Analysis ◽  
First Principles ◽  
Lubricant Additives ◽  
First Principles Calculations

Sulfur reduces the adhesion and shear strength of iron more effectively than phosphorus. The surface chemistry, well described by first principles calculations, impacts macroscale tribological properties.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Chromium point defects in hexagonalBaTiO3: A comparative study of first-principles calculations and experiments

2015 ◽  
Vol 91 (15) ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Hans T. Langhammer ◽  
Waheed A. Adeagbo ◽  
Wolfram Hergert ◽  
Thomas Müller ◽  
...  
Keyword(s):  
Comparative Study ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

First-Principles Calculations of Grain Boundary-Surface for Various Grain Boundaries with Different Energies in Aluminum

2007 ◽  
Vol 551-552 ◽  
pp. 331-336 ◽  
Author(s):  
Tokuteru Uesugi ◽  
Y. Inoue ◽  
Yorinobu Takigawa ◽  
Kenji Higashi
Keyword(s):  
Shear Strength ◽  
Grain Boundary ◽  
First Principles ◽  
Boundary Surface ◽  
Grain Boundary Sliding ◽  
Excess Energy ◽  
First Principles Calculations ◽  
Perfect Single Crystal ◽  
Boundary Sliding ◽  
The Ideal

The grain boundary surface is the excess energy of the grain boundary as the lattice on one side of the grain is translated relative to the lattice on the other side of the grain. The maximum in the slope of the grain boundary surface determines the ideal shear strength for the grain boundary sliding. We presented the ideal shear strength for the grain boundary sliding in aluminum Σ3(11 2)[110] tilt grain boundary from the first-principles calculations. The ideal shear strength for the grain boundary sliding was much smaller than the ideal shear strength of a perfect single crystal.

scholarly journals Interplay between H2O and CO2 coadsorption and space-charge on Y-doped BaZrO3 surfaces

2018 ◽  
Vol 6 (48) ◽  
pp. 24823-24830 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Jing Yang ◽  
Bilge Yildiz
Keyword(s):  
Surface Chemistry ◽  
Space Charge ◽  
First Principles ◽  
Crucial Role ◽  
Surface Defects ◽  
First Principles Calculations

Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.

A comparative study based on the first principles calculations of ATiO3 (A = Ba, Ca, Pb and Sr) perovskite structure

2016 ◽  
Vol 90 (10) ◽  
pp. 1105-1113 ◽  
Author(s):  
M. Kamruzzaman ◽  
M. A. Helal ◽  
I. E. Ara ◽  
A. K. M. Farid Ul Islam ◽  
M. M. Rahaman
Keyword(s):  
Comparative Study ◽  
First Principles ◽  
Perovskite Structure ◽  
First Principles Calculations
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