Silicon-wall interfacial free energy via thermodynamics integration

W Shou and H Pan, JOURNAL OF CHEMICAL PHYSICS, 145, 184702 (2016).

DOI: 10.1063/1.4966975

We compute the interfacial free energy of a silicon system in contact with flat and structured walls by molecular dynamics simulation. The thermodynamics integration method, previously applied to Lennard-Jones potentials R. Benjamin and J. Horbach, J. Chem. Phys. 137, 044707 (2012), has been extended and implemented in Tersoff potentials with two-body and three-body interactions taken into consideration. The thermodynamic integration scheme includes two steps. In the first step, the bulk Tersoff system is reversibly transformed to a state where it interacts with a structureless flat wall, and in a second step, the flat structureless wall is reversibly transformed into an atomistic SiO2 wall. Interfacial energies for liquid silicon-wall interfaces and crystal silicon-wall interfaces have been calculated. The calculated interfacial energies have been employed to predict the nucleation mechanisms in a slab of liquid silicon confined by two walls and compared with MD simulation results. Published by AIP Publishing.

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