Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions.

@article{Engelmann2014ThermodynamicsAT,
  title={Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions.},
  author={Yannick Engelmann and Annemie Bogaerts and Erik C Neyts},
  journal={Nanoscale},
  year={2014},
  volume={6 20},
  pages={11981-7}
}
Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase… CONTINUE READING