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The promotion of the bond energy model and its application in nano-materials

Author: LiYeJun
Tutor: QiWeiHong
School: Central South University
Course: Materials Physics and Chemistry
Keywords: Bimetallic nanosolids Phase stability Thermodynamic properties Bond Energy model
CLC: TB383.1
Type: Master's thesis
Year: 2010
Downloads: 15
Quote: 0
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Abstract


Base on previous works, Bond Energy model has been generalized to account for the size and shape dependent phase stability of metallic nanosolids, thermodynamic properties of bimetallic nanosolids, and order-disorder transition at nanoscale. The main contents are listed in following:1) Considering the different bonds conditions of surface atoms and interior atoms, Bond Energy model was generalized. By use of this model, we discuss the phase stability of free metal nanoparticles, epitaxial metal films and embedded metal nanoparticles and the critical sizes corresponding to phase stability. Moreover, the size, shape and matrix dependent phase stability of free and embedded metal nanosolids are discussed.2) A cohesive energy model for bimetallc nanosolids has been developed by considering Bond Energy model mechanism. Based on the generalized model, the expressions for the thermodynamic properties, such as melting temperature, melting enthalpy, melting entropy, phase diagram and Curie temperature, etc., have been derived. Furthermore, the size, shape, structure, surface segregation, composition and dimension effects are discussed in details.3) Considering the different effects of exterior atoms (face-, edge-and corner-atoms) by Bond Energy model, the Bragg-Williams model has been generalized to account for the size dependent order-disorder transition of bimetallic nanoparticles (NPs) with B2, L10 and L12 ordered structures. It is found that the order-disorder transition starts at the surface and may be surface predominant.The present work can be regarded as applications of Bond Energy model, and the results are meaningful in understanding of structures and properties of nanomaterials. Furthermore, it can help researchers to design and control the structures of nanomaterials with specified properties.

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