Effect of Water Vapor on Alumina Scale Growth Based on First-Principles Calculations

2021 ◽  
Author(s):  
Xinli Wang ◽  
Canying Cai ◽  
Guangwen Zhou
Keyword(s):  
Water Vapor ◽  
First Principles ◽  
Alumina Scale ◽  
First Principles Calculations ◽  
Scale Growth ◽  
Effect Of Water

The Effect of Water Vapor on Oxidation Performance of Alloys Used in Recuperators

2002 ◽  
Author(s):  
Bruce A. Pint ◽  
Karren L. More ◽  
Peter F. Tortorelli
Keyword(s):  
Water Vapor ◽  
High Performance ◽  
Waste Heat ◽  
Alumina Scale ◽  
Effect Of Water ◽  
Transmission Electron ◽  
Transmission Electron Microscopy Characterization ◽  
Surface Oxides ◽  
Oxidation Performance ◽  
Microscopy Characterization

The use of a recuperator to recover waste heat from the exhaust gases is one method for improving a microturbine’s energy efficiency. This study looked at the effect of water vapor in the exhaust gas on the oxidation resistance of a current technology stainless steel and several high performance replacement alloys. Alloys of interest are high-Cr, Ni-base superalloys such as alloy 625 and aluminum-containing alloys such as Haynes alloy 214 and Plansee alloy PM2000, which is an oxide-dispersed FeCrAl. The latter two alloys form a protective external alumina scale which is more resistant to water vapor environments than chromia scales. Scanning and transmission electron microscopy characterization of the specimen surface oxides after laboratory exposures showed only minor effects of the addition of water vapor to the environment, which is consistent with the excellent corrosion resistance of these high performance alloys.

scholarly journals Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 in the presence of nitric oxide based on parameters obtained from first-principles calculations

2021 ◽  
Author(s):  
Sara Aranifard ◽  
Alexis T. Bell ◽  
Frerich J. Keil ◽  
Andreas Heyden
Keyword(s):  
Nitric Oxide ◽  
Nitrous Oxide ◽  
Water Vapor ◽  
Kinetic Modeling ◽  
First Principles ◽  
First Principles Calculations ◽  
Nitrous Oxide Decomposition ◽  
Oxide Decomposition ◽  
Presence And Absence

A variety of experiments for the N2O decomposition over Fe-ZSM-5 catalysts have been simulated in the presence and absence of small amounts of nitric oxide and water vapor.

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.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

The effect of water vapor in increasing growth stresses in the oxide scale on martensitic steam plant alloys

2005 ◽  
Vol 22 (1) ◽  
pp. 139-146 ◽  
Author(s):  
Alexander Donchev ◽  
Harald Fietzek ◽  
Vladislav Kolarik ◽  
Daniel Renusch ◽  
Michael Schütze
Keyword(s):  
Water Vapor ◽  
Oxide Scale ◽  
Growth Stresses ◽  
Effect Of Water ◽  
Steam Plant
Sign in / Sign up

Export Citation Format

Share Document