Understanding the surface adsorption and oxidation of cubic Cr0.5Al0.5N by first-principles calculations
Longpeng Zhu, Jiong Wang, Chenchen Dong, Shun‐Li Shang, Yong Du, Zi‐Kui Liu, Shu-Yan Zhang
Topics & Concepts
Density functional theoryAdsorptionAtomic orbitalChemistryOxygenChemical bondBond strengthCharge densityElectronCrystallographyComputational chemistryMaterials sciencePhysical chemistryLayer (electronics)PhysicsOrganic chemistryQuantum mechanicsAdhesiveMetal and Thin Film MechanicsMXene and MAX Phase MaterialsSemiconductor materials and devices