Raman linewidths of optical phonons in3C−SiCunder pressure: First-principles calculations and experimental results

1999 ◽  
Vol 59 (10) ◽  
pp. 6774-6783 ◽  
Author(s):  
A. Debernardi ◽  
C. Ulrich ◽  
K. Syassen ◽  
M. Cardona
Keyword(s):  
First Principles ◽  
Experimental Results ◽  
Optical Phonons ◽  
First Principles Calculations

Optical properties of CeBO3 and CeB3O6 compounds: first-principles calculations and experimental results

2004 ◽  
Vol 177 (1) ◽  
pp. 89-100 ◽  
Author(s):  
F Goubin ◽  
Y Montardi ◽  
P Deniard ◽  
X Rocquefelte ◽  
R Brec ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Experimental Results ◽  
First Principles Calculations

Property of mono-vacancy in MAX phase M3AC2 (M=Ti, A=Al, Si, or Ge): First-principles calculations

2018 ◽  
Vol 32 (15) ◽  
pp. 1850160 ◽  
Author(s):  
L. Chen ◽  
G. Duan ◽  
X. F. Gao ◽  
C. L. Wang
Keyword(s):  
High Temperature ◽  
First Principles ◽  
Radiation Resistance ◽  
Atomic Layer ◽  
Experimental Results ◽  
Max Phase ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Density Of State ◽  
And Migration

The formation and migration energies of the mono-vacancy in M3AC2 have been investigated using first-principles calculations. The results have shown that M element vacancy formation is the most energetically difficult in M3AC2. The A atomic layer is the most active one. It was also found that the energies of mono-vacancy formation and migration in Ti3AlC2 are higher than that in Ti3SiC2 and Ti3GeC2. Moreover, our calculation of the density of state confirms the conclusion that Ti3AlC2 is the most stable in the selected M3AC2 materials under high-temperature or irradiation environment conditions. These results could provide theoretical insights for the experimental results that Ti3AlC2 has a better radiation resistance than Ti3SiC2 and Ti3GeC2.

Thermodynamic Assessment of the Al-Cr System by Combining the First Principles and CALPHAD Methods

2007 ◽  
Vol 539-543 ◽  
pp. 2407-2412 ◽  
Author(s):  
T. Tokunaga ◽  
Hiroshi Ohtani ◽  
Mitsuhiro Hasebe
Keyword(s):  
Gibbs Energy ◽  
First Principles ◽  
Thermodynamic Assessment ◽  
Equilibrium Phase ◽  
Stable State ◽  
Experimental Results ◽  
Calphad Approach ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Cr System

Thermodynamic assessment of the Al-Cr system has been carried out by incorporating first-principles calculations into the CALPHAD approach. A regular solution approximation was adopted to describe the Gibbs energy of the solution phases. The several phases appearing in the composition range between about 30 and 42 at.%Cr were treated as a single homogeneous γ-phase, based on recent experimental results, and the Gibbs energy of the γ-phase was represented using the four-sublattice model with the formula (Al,Cr)8(Al,Cr)8(Cr)12(Al)24. The calculated results enable the reproduction of experimental results on both the phase equilibria and thermochemical properties. In addition, a B2 ordered bcc phase, which was suggested to form as an equilibrium phase in a previous X-ray diffraction study, is not likely to form in either the stable state or metastable state based on our first-principles calculations.

Adsorption properties of chloroform molecule on graphene: Experimental and first-principles calculations

2017 ◽  
Vol 31 (35) ◽  
pp. 1750335
Author(s):  
Y. L. Tian ◽  
H. L. Hua ◽  
W. W. Yue ◽  
M. N. Chen ◽  
G. C. Hu ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Adsorption Properties ◽  
Experimental Results ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Graphene Surface ◽  
Effective Masses ◽  
The Density Functional Theory

Adsorption properties of chloroform molecule (CHCl3) on graphene surface are studied experimentally and theoretically. Based on the density functional theory (DFT) calculations, effects of different adsorption configurations and different adsorption distances on the system’s conductivity properties are discussed, and the comparisons with the experimental results are made. It is found that band gap appears when the adsorption distance is 1.0 Å, which is about 0.32 eV near the Fermi level. However, the band gap is nearly zero when the adsorption distance is increased to 1.5 Å, so the conductivity of the system will be increased with the increasing of the adsorption distances. The density of states, the adsorption energy and the effective masses are also calculated and the analyses are consistent with the experimental results. Our results reveal that graphene could be used to build sensors or as a catalyst for molecular adsorption.

Structural stability of diffusion barriers in thermoelectric SbTe: From first-principles calculations to experimental results

2014 ◽  
Vol 588 ◽  
pp. 633-637 ◽  
Author(s):  
Hsiao-Hsuan Hsu ◽  
Chun-Hu Cheng ◽  
Shan-Haw Chiou ◽  
Chiung-Hui Huang ◽  
Chia-Mei Liu ◽  
...  
Keyword(s):  
Structural Stability ◽  
First Principles ◽  
Diffusion Barriers ◽  
Experimental Results ◽  
First Principles Calculations

Adsorption of methanol molecule on graphene: Experimental results and first-principles calculations

2018 ◽  
Vol 32 (09) ◽  
pp. 1850102 ◽  
Author(s):  
X. W. Zhao ◽  
Y. L. Tian ◽  
W. W. Yue ◽  
M. N. Chen ◽  
G. C. Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Experimental Results ◽  
Methanol Molecule ◽  
First Principles Calculations ◽  
Adsorption System ◽  
Geometrical Structures ◽  
Effective Masses ◽  
Wide Range ◽  
Adsorption Energies

Adsorption properties of methanol molecule on graphene surface are studied both theoretically and experimentally. The adsorption geometrical structures, adsorption energies, band structures, density of states and the effective masses are obtained by means of first-principles calculations. It is found that the electronic characteristics and conductivity of graphene are sensitive to the methanol molecule adsorption. After adsorption of methanol molecule, bandgap appears. With the increasing of the adsorption distance, the bandgap, adsorption energy and effective mass of the adsorption system decreased, hence the resistivity of the system decreases gradually, these results are consistent with the experimental results. All these calculations and experiments indicate that the graphene-based sensors have a wide range of applications in detecting particular molecules.

Energy of Small Angle Tilt Boundary in Al

2018 ◽  
Vol 941 ◽  
pp. 2296-2299 ◽  
Author(s):  
Shigeto R. Nishitani
Keyword(s):  
Theoretical Prediction ◽  
Tilt Angle ◽  
Small Angle ◽  
First Principles ◽  
Boundary Energy ◽  
Tilt Boundary ◽  
Experimental Results ◽  
First Principles Calculations ◽  
Small Angle Boundary

The critical inconsistency on the small angle boundary energy between the theoretical prediction of Read-Shockley model and the experimental results was discussed. The plots of the ratio between boundary energyEand the tilt angleθagainst logθshow different tendency between the EAM simulated and the experimental results. The first principles calculations on the small angle tilt boundary energy on Al ⟨100⟩ direction were performed. Still the calculation sizes of the model are limited, the obtained values are located between the EAM simulated and the experimetal results.

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