Investigation for oxidation mechanism of CrN: A combination of DFT and ab initio molecular dynamics study
Qingxin Kang, Guofeng Wang, Qing Liu, Xiaochong Sui, Yongkang Liu, Yuqing Chen, Shuyi Luo, Zhenlun Li
Topics & Concepts
Density functional theoryAtom (system on chip)Ab initioChemistryMoleculeAdsorptionDissociation (chemistry)Molecular orbitalOrbital hybridisationAtomic orbitalElectronic structureAb initio quantum chemistry methodsCrystallographyComputational chemistryAtomic physicsPhysical chemistryElectronMolecular orbital theoryPhysicsEmbedded systemOrganic chemistryQuantum mechanicsComputer scienceBoron and Carbon Nanomaterials ResearchMetal and Thin Film MechanicsMXene and MAX Phase Materials