Ming Jia et al 2009 Modelling Simul. Mater. Sci. Eng. 17 015006 doi:10.1088/0965-0393/17/1/015006
Calculation of the surface free energy of fcc copper nanoparticles
Ming Jia, Yanqing Lai1, Zhongliang Tian and Yexiang Liu
Show affiliationsUsing molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles.
- PACS
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68.35.Md Surface thermodynamics, surface energies
65.80.+n Thermal properties of small particles, nanocrystals, nanotubes
- Subjects
- Dates
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Issue 1 (January 2009)
Received 28 February 2008, in final form 22 October 2008
Published 25 November 2008
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Calculation of the surface free energy of fcc copper nanoparticles
Ming Jia et al 2009 Modelling Simul. Mater. Sci. Eng. 17 015006
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