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Silicon-Wall Interfacial Free Energy via Thermodynamics Integration
Journal of Chemical Physics
  • Wan Shou
  • Heng Pan, Missouri University of Science and Technology

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.

Mechanical and Aerospace Engineering
Research Center/Lab(s)
Center for High Performance Computing Research
Document Type
Article - Journal
Document Version
Final Version
File Type
© 2016 American Institute of Physics (AIP), All rights reserved.
Publication Date
Citation Information
Wan Shou and Heng Pan. "Silicon-Wall Interfacial Free Energy via Thermodynamics Integration" Journal of Chemical Physics Vol. 145 Iss. 18 (2016) ISSN: 0021-9606
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