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Influence of doping on chain-like TiO2 clusters: A DFT study
M. Salazar-Villanueva,A. Bautista Hernandez,J.J. Quijano Briones,E. Chigo Anota,F. Severiano Carrillo 한국물리학회 2016 Current Applied Physics Vol.16 No.2
DFT calculations were carried out to determine the electronic and structural properties of titanium dioxide clusters either pristine or doped. In this work, a maximum size of approximately 1.5 nm for the three cases was considered. There are no drastic changes concerning the geometry for larger clusters; however there is an important reduction of electronic gap for doped clusters compared to pristine ones in all range considered. The pristine clusters enhance the visible-light photocatalytic activity, whereas those of systems doped with one nitrogen and carbon atom exhibit a spectral shift in the near-infra-red region due to the introduction of additional electronic states originating from the N and C 2p orbitals in the band gap.
Sintering of Mechanically Alloyed YSZ Nanocrystalline Powders
De la Torre,M. A. Lopez,Dura O. J.,Hernandez M.,Garcia-Cordobes M.,Herranz G.,Sanchez-Bautista C.,Rodriguez G. P. 한국분말야금학회 2006 한국분말야금학회 학술대회논문집 Vol.2006 No.1
We report on the mechanical and structural properties of nanocrystalline 8% and 10% mol yttria stabilized zirconia (YSZ) obtained using mechanical alloying (MA). The as-milled powders show a body-centered cubic structure with grain sizes in the nanometer scale. After uniaxial pressing and sintering the compacts exhibit good mechanical properties. We discuss the correlation of these enhanced properties with the microstructural changes induced by heat treatment.