Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session W20: Growth and Function
3:00 PM–5:48 PM,
Thursday, March 7, 2024
Room: M101ABC
Sponsoring
Unit:
DCMP
Chair: Lukasz Plucinski, Forschungszentrum Jülich GmbH
Abstract: W20.00001 : First-principles study on the oxidation of MoAlB and Cr2AlB2*
3:00 PM–3:12 PM
Presenter:
Deniz Cakir
(University of North Dakota)
Authors:
Deniz Cakir
(University of North Dakota)
Bipasa Samanta
(University of North Dakota)
Salawu Omotayo Akande
(University of North Dakota - Main Campus - Grand Forks, ND)
calculations. Surface energies were calculated for the low-index surfaces. We found that different surfaces exhibited distinct defect energetics, leading to different oxidation mechanisms and products. Diffusion barriers were determined for Al vacancies and O atoms, showing that Al vacancies exhibit lower diffusion compared to the O atoms and play an important role in the oxidation process in MoAlB. However, in Cr2AlB2, Al vacancy exhibits sluggish kinetics. We calculated the Gibbs free energy of various reactions to uncover possible oxidation reactions for MoAlB and Cr2AlB2. We conducted molecular dynamics simulations at various temperatures and O2 concentrations to further shed light on the oxidation process. Our study provides valuable insight into the stability, structural properties, and oxidation behavior of MoAlB and Cr2AlB2 surfaces at the atomic level.
*This work is mainly supported by the Air Force Office of Scientific Research under awardnumber FA9550-21-1-0208. We also received partial support from the Department of Defenceunder award number FA9550-22-1-0274.
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