CO2 sensing of La0.875Ca0.125FeO3 in wet vapor: a comparison of experimental results and first-principles calculations

2015 ◽  
Vol 17 (20) ◽  
pp. 13733-13742 ◽  
Author(s):  
Xiaofeng Wang ◽  
Yanping Chen ◽  
Hongwei Qin ◽  
Ling Li ◽  
Changmin Shi ◽  
...  
Keyword(s):  
Water Vapor ◽  
First Principles ◽  
Experimental Results ◽  
First Principles Calculations

La0.875Ca0.125FeO3 can serve as a CO2 sensor in wet air, and water vapor weakens the CO2 sensing response.

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.

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