Papers by Author: Teruyasu Mizoguchi

Abstract: The diffusion behavior of Ti3+ along basal dislocations in sapphire has been investigated by SIMS technique. High-density unidirectional dislocations were introduced by the high-temperature mechanical deformation, and Ti3+ ions were subsequently diffused along the dislocations. The SIMS diffusion profiles clearly showed diffusion tail due to the short circuit diffusion along the dislocations called pipe diffusion. Lattice diffusion coefficient and pipe diffusion coefficient of Ti3+ at 1300°C were measured to be 1.0±0.2×10-19 [m2/sec] and 2.0±0.6× 10-13 [m2/sec], respectively.

Abstract: SrTiO3 bicrystals with various types of grain boundaries were prepared by joining two single crystals at high temperature. By using the bicrystals, we examined their current-voltage characteristics across single grain boundaries from a viewpoint of point defect segregation in the vicinity of the grain boundaries. Current-voltage property in SrTiO3 bicrystals was confirmed to show a cooling rate dependency from annealing temperature, indicating that cation vacancies accumulate due to grain boundary oxidation. The theoretical results obtained by ab-initio calculation clearly showed that the formation energy of Sr vacancies is the lowest comparing with Ti and O vacancies in oxidized atomosphere. The formation of a double Schottky barrier (DSB) in n-type SrTiO3 is considered to be closely related to the accumulation of the charged Sr vacancies. Meanwhile, by using three types of low angle boundaries, the excess charges related to one grain boundary dislocation par unit length was estimated. In this study, we summarized our results obtained in our group.

Abstract: First-principles grain boundary (GB) tensile deformation simulations were performed to investigate the atomic-scale mechanism of GB fracture of the Σ13 pyramidal twin GB in α-Al2O3. It was found that the specific Al-O bond broke at the GB core in the early stage of tensile deformation. From chemical bonding analyses, the first breaking bond was the weakest bond in the GB core. However, when the catastrophic GB fracture started, initially strong Al-O bond broke. This indicates that local atomic bonds should determine the microscopic GB fracture behavior.

Abstract: Interfacial atomic and electronic structures of Cu/Al2O3(0001) and Cu/Al2O3(11 ＿ ,20) prepared by a pulsed-laser deposition technique were characterized by high-resolution transmission electron microscopy (HRTEM) and electron energy-loss spectroscopy (EELS). It was found that both systems have O-terminated interfaces, irrespective of different substrate orientations. This indicates that Cu-O interactions across the interface play an important role for the Cu/Al2O3 systems.

Abstract: Near-edge structure of X-ray absorption spectrum (NEXAFS) of various Ti-oxides were investigated by combined with first principles orthogonalized linear combinations of atomic orbitals (OLCAO) method. From experimental and theoretical studies on the NEXAFS of the tetravalent and trivalent Ti-oxides, including rutile, anatase, brookite, columbite, and Ti2O3, it was found that the valence state of Ti can be identified by regarding the positions of the spectral onset and the shoulder in the main-peak of Ti-K NEXAFS.

Abstract: First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.