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Melting enthalpy and entropy of freestanding metallic nanoparticles based on cohesive energy and average coordination number

Omid, H ; Sharif University of Technology | 2011

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  1. Type of Document: Article
  2. DOI: 10.1021/jp204079s
  3. Publisher: 2011
  4. Abstract:
  5. An analytical model is proposed to study the effect of particle size on melting enthalpy and entropy of metallic nanoparticles (NPs). The Mott's and Regel's equations for melting entropy in the combination of core average coordination number (CAC) and surface average coordination number (SAC) of freestanding NPs are considered. Clusters of icosahedral (IC), body centered cubic (BCC), and body centered tetragonal (BCT) structure without any vacancies and defects are modeled. Using the variable coordination number made this model to be in good agreement with experimental and molecular dynamic (MD) results of different crystal structures. The model predicts melting entropy and enthalpy of freestanding NP free of any adjustable parameter or physical constant
  6. Keywords:
  7. Adjustable parameters ; Analytical model ; Average coordination number ; Body-centered cubic ; Body-centered-tetragonal (bct) structure ; Cohesive energies ; Melting enthalpy ; Metallic nanoparticles ; Physical constants ; Variable coordination ; Crystal structure ; Entropy ; Mathematical models ; Molecular dynamics ; Nanoparticles ; Melting
  8. Source: Journal of Physical Chemistry C ; Volume 115, Issue 35 , August , 2011 , Pages 17310-17313 ; 19327447 (ISSN)
  9. URL: http://pubs.acs.org/doi/abs/10.1021/jp204079s