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Ab initio and experimental study of the mechanism of alumina carbothermal reduction and nitridation under vacuum
- Source :
- Ceramics International. 47:27972-27978
- Publication Year :
- 2021
- Publisher :
- Elsevier BV, 2021.
-
Abstract
- The Ab initio molecular dynamics (AIMD) simulation was adopted to elucidate the alumina vacuum carbothermal reduction and nitridation (VCRN) reaction mechanism, and an experimental method was adopted to verify the AIMD results. According to the results, the VCRN reaction occurs only when N2 is adsorbed on both the C and Al atoms. C plays two important roles during the reaction of alumina VCRN: one is to act as a charge exchange carrier for N and Al atoms to catalyze N2 molecule decomposition, and the other is to react with O atoms and reduce Al2O3.
- Subjects :
- 010302 applied physics
Reaction mechanism
Materials science
Process Chemistry and Technology
Ab initio
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
Decomposition
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Adsorption
Carbothermic reaction
Mechanism (philosophy)
0103 physical sciences
Materials Chemistry
Ceramics and Composites
Molecule
Physical chemistry
0210 nano-technology
Charge exchange
Subjects
Details
- ISSN :
- 02728842
- Volume :
- 47
- Database :
- OpenAIRE
- Journal :
- Ceramics International
- Accession number :
- edsair.doi...........8e129c2bcb4f996d7691737ba0c478eb