Date of Award
December 2025
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Physics & Astrophysics
First Advisor
Deniz Cakir
Abstract
This thesis investigates the oxidation behavior of Cr2AlB2 surfaces using density functional theory calculations combined with thermodynamic modeling. Our analysis encompassed surface stability assessments, oxygen adsorption studies on various surfaces, and thermodynamic insights into oxidation mechanisms. Surface stability assessments reveal that the (010) surface terminated with an Al layer exhibits the lowest surface energy. Oxygen adsorption studies on the (010), (111), and (021) surfaces demonstrate strong dissociative adsorption with binding energies ranging from -4.72 to -4.22 eV depending on coverage. Thermodynamic analysis shows that elevated temperatures reduce oxidation favorability, while increased oxygen partial pressure enhances it. The study reveals that low coverage surfaces favor oxidation, providing practical control strategies through manipulation of temperature and pressure conditions. This computational study provides fundamental insights into corrosion processes in Cr2AlB2 and establishes a framework for understanding oxidation mechanisms in aluminum containing MAB phase materials.
Recommended Citation
Adhikarige, Ushan Asela, "Elucidating The Oxidation Mechanisms In Cr2AlB2 Using Density Functional Theory And Thermodynamic Modeling" (2025). Theses and Dissertations. 8204.
https://commons.und.edu/theses/8204