1. Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations.
- Author
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Zepeda-Ruiz, L. A., Sadigh, B., Chernov, A. A., Haxhimali, T., Samanta, A., Oppelstrup, T., Hamel, S., Benedict, L. X., and Belof, J. L.
- Subjects
CRYSTALS ,FREE energy (Thermodynamics) ,THERMODYNAMIC equilibrium ,MOLECULAR dynamics ,ISOBARIC processes - Abstract
Molecular dynamics simulations of an embedded atom copper system in the isobaric-isenthalpic ensemble are used to study the effective solid-liquid interfacial free energy of quasi-spherical solid crystals within a liquid. This is within the larger context of molecular dynamics simulations of this system undergoing solidification, where single individually prepared crystallites of different sizes grow until they reach a thermodynamically stable final state. The resulting equilibrium shapes possess the full structural details expected for solids with weakly anisotropic surface free energies (in these cases, ~5% radial flattening and rounded [111] octahedral faces). The simplifying assumption of sphericity and perfect isotropy leads to an effective interfacial free energy as appearing in the Gibbs-Thomson equation, which we determine to be ~177 erg/cm², roughly independent of crystal size for radii in the 50-250 Å range. This quantity may be used in atomistically informed models of solidification kinetics for this system. [ABSTRACT FROM AUTHOR]
- Published
- 2017
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