title: Silicon-wall interfacial free energy via thermodynamics integration.
abstract: 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 SiO2wall. 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.
authors.affiliation: Department of Mechanical and Aerospace Engineering, Missouri University of Science and Technology, Rolla, Missouri 65401, USA.
authors.forename: Wan
authors.initials: W
authors.lastname: Shou
authors.affiliation: Department of Mechanical and Aerospace Engineering, Missouri University of Science and Technology, Rolla, Missouri 65401, USA.
authors.forename: Heng
authors.initials: H
authors.lastname: Pan