4.6 Article

Size and shape dependent Gibbs free energy and phase stability of titanium and zirconium nanoparticles

Journal

MATERIALS CHEMISTRY AND PHYSICS
Volume 120, Issue 2-3, Pages 446-451

Publisher

ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2009.11.043

Keywords

Nanostructures; Phase transitions; Thermodynamic properties

Funding

  1. China Postdoctoral Science Foundation [20070420185, 200801344]
  2. Hunan Provincial Natural Science Foundation of China [09113106]
  3. Program for New Century Excellent Talents in University [NCET-08-0574]
  4. Opening Foundation of State Key Laboratory of Powder Metallurgy

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The Debye model of Helmholtz free energy for bulk material is generalized to Gibbs free energy (GFE) model for nanomaterial, while a shape factor is introduced to characterize the shape effect on GFE. The structural transitions of Ti and Zr nanoparticles are predicted based on GFE. It is further found that GFE decreases with the shape factor and increases with decreasing of the particle size. The critical size of structural transformation for nanoparticles goes up as temperature increases in the absence of change in shape factor. For specified temperature, the critical size climbs up with the increase of shape factor. The present predictions agree well with experiment values. (C) 2009 Elsevier B.V. All rights reserved.

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