Atomic level insights into the Ti2AlC oxidation mechanism by the combination of density functional theory and ab initio molecular dynamics calculations
Qingxin Kang, Guofeng Wang, Qing Liu, Xiaochong Sui, Yongkang Liu, Yuqing Chen, Shuyi Luo, Zhenlun Li
Topics & Concepts
Density functional theoryAtom (system on chip)Atomic orbitalAb initioMolecular orbitalNatural bond orbitalOxideMolecular dynamicsChemistryComputational chemistryCrystallographyElectronMaterials scienceMoleculeChemical physicsPhysicsComputer scienceQuantum mechanicsEmbedded systemOrganic chemistryMXene and MAX Phase MaterialsIntermetallics and Advanced Alloy PropertiesAdvanced ceramic materials synthesis