Calculation of the surface tension of pure tin from atomistic simulations of liquid–vapour systems

Abstract

Monte Carlo simulations of heterogeneous systems of tin at liquid–vapour equilibrium have been performed at several temperatures from 600 to 1500 K, using a modified embedded atom model potential. Surface tension of the corresponding planar interfaces has been evaluated using the test area method. Calculation results are in good agreement with experiments presenting a maximum deviation of 10% from experiments. In addition, the Monte Carlo simulations provide a temperature coefficient (the derivative of the surface tension in regard with temperature) in reasonable agreement with the experimental coefficient.

Keywords:

• surface tension
• test area method
• tin
• Monte Carlo simulations
• MEAM

Acknowledgements

All Monte Carlo simulations have been performed with the Gibbs code from IFP-Energies Nouvelles, CNRS and the Université Paris-Sud [31]. Code developments needed in this work have been done by CEA under a collaboration between CEA and the Gibbs code owners.