Size dependence of rutile TiO2 lattice parameters determined via simultaneous size, strain, and shape modeling

作者：Kuznetsov Alexei Y^*; Machado Rogerio; Gomes Lincoln S; Achete Carlos A; Swamy Varghese; Muddle Barry C; Prakapenka Vitali

来源：Applied Physics Letters, 2009, 94(19): 193117.

DOI：10.1063/1.3139078

• crystal structure
• lattice constants
• nanostructured materials
• titanium compounds
• vacancies (crystal)
• X-ray diffraction

Simultaneous crystal structure, microstructure, and morphology modeling with convolution-based profile fitting of angle-dispersive synchrotron x-ray diffraction data was applied to retrieve the size-dependent lattice changes in nanocrystalline rutile TiO2. The dominant prismatic crystallite morphology was adequately modeled using the parallelepiped geometry. As with anatase TiO2, opposing trends of decreasing c and increasing a parameter, as well as lattice expansion with decreasing average crystallite size were observed. A correlation between Ti vacancy abundance and lattice volume increase suggests a possible causative link.

• 出版日期2009-5-11