Codoping and grain-boundary cosegregation of substitutional cations in alpha-Al2O3: A density-functional-theory study

The rhombohedral twin boundary of Corundum is a useful model interface for a theoretical study of codoping and grain-boundary cosegregation of substitutional aliovalent and isovalent cations in Alumina ceramics. This highly ordered interface exemplifies (a) a computational ab initio analysis of electronic structures and total energies by means of the density functional theory, and (b) detailed microsopic insights into fundamental mechanisms of structure and bonding at interfaces related to subsitutional cation impurities and dopants. The rhomboh edral twin boundary of Corundum is a useful model interface for a theoretical study of codoping and grain-boundary cosegregation of substitutional aliovalent and isovalent cations in Alumina ceramics. This highly ordered interface exemplifies (a) a computational ab initio analysis of electronic structures and total energies by means of the density functional theory, and (b) detailed microsopic insights into fundamental mechanisms of structure and bonding at interfaces related to subsitutional cation impurities and dopants. The rhombohedral twin boundary of Corundum is a useful model interface for a theoretical study of codoping and grain-boundary cosegregation of substitutional aliovalent and isovalent cations in Alumina ceramics. This highly ordered interface exemplifies (a) a computational ab initio analysis of electronic structures and total energies by means of the density functional theory, and (b) detailed microsopic insights into fundamental mechanisms of structure and bonding at interfaces related to subsitutional cation impurities and dopants.