Size-induced reduction of transition pressure and enhancement of bulk modulus of AIN nanocrystals
Article Abstract:
A Diamond Anvil Cell (DAC) coupled with a high-energy dispersive synchrotron radiation is used to carry out in situ X-ray diffraction study of AIN nanocrystals with an average particle size of 10nm, at a pressure 36.9 GPa. The results suggest that the combination of the volume expansion and the softening of the Poisson ratio, and shear modulus result in reduction of the phase transition pressure, and a higher surface energy casts crucial effect on the enhanced bulk modulus of AIN nanocrystals.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Density-functional-theory studies of the infrared spectra of titanium carbide nanocrystals
Article Abstract:
The infrared (IR) spectra of cuboidic titanium carbide (TiC) nanocrystals are studied at the density-functional-theory (DFT) level using the Becke-Perdew (BP) functional and triple zeta quality basis sets augmented by one set of polarization functions. The present DFT calculations show that the vibrational modes related to the in-plane vibrations of solid TiC are not observed in the infrared resonance-enhanced multiphoton ionization spectra of nanocrystals larger than Ti(sub 14)C(sub 13).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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