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Title: Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations

Molecular dynamics simulations of an embedded atom copper system in the NPH ensemble are used to study the e ective solid-liquid interfacial free energy of quasispherical solid crystals within a liquid. This is within the larger context of MD simulations of this system undergoing solidi cation, where single individually-prepared crystallites of di erent sizes grow until they reach a thermodynamically stable nal state. The resulting equilibrium shapes possess the full structural details expected for solids with weakly anisotropic surface free energies (in these cases, ~5 % radial attening and rounded [111] octahedral faces). The simplifying assumption of sphericity and perfect isotropy leads to an e ective interfacial free energy as appearing in the Gibbs-Thomson equation, which we determine to be ~179 erg/cm 2, roughly independent of crystal size for radii in the 50 - 250 A range. This quantity may be used in atomistically-informed models of solidi cation kinetics for this system.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ; ORCiD logo [1] ; ORCiD logo [1] ;  [1] ;  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-737019
Journal ID: ISSN 0021-9606; TRN: US1802217
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
OSTI Identifier:
1426074

Zepeda-Ruiz, L. A., Sadigh, B., Chernov, A. A., Haxhimali, T., Samanta, A., Oppelstrup, T., Hamel, S., Benedict, L. X., and Belof, J. L.. Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations. United States: N. p., Web. doi:10.1063/1.4997595.
Zepeda-Ruiz, L. A., Sadigh, B., Chernov, A. A., Haxhimali, T., Samanta, A., Oppelstrup, T., Hamel, S., Benedict, L. X., & Belof, J. L.. Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations. United States. doi:10.1063/1.4997595.
Zepeda-Ruiz, L. A., Sadigh, B., Chernov, A. A., Haxhimali, T., Samanta, A., Oppelstrup, T., Hamel, S., Benedict, L. X., and Belof, J. L.. 2017. "Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations". United States. doi:10.1063/1.4997595.
@article{osti_1426074,
title = {Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations},
author = {Zepeda-Ruiz, L. A. and Sadigh, B. and Chernov, A. A. and Haxhimali, T. and Samanta, A. and Oppelstrup, T. and Hamel, S. and Benedict, L. X. and Belof, J. L.},
abstractNote = {Molecular dynamics simulations of an embedded atom copper system in the NPH ensemble are used to study the e ective solid-liquid interfacial free energy of quasispherical solid crystals within a liquid. This is within the larger context of MD simulations of this system undergoing solidi cation, where single individually-prepared crystallites of di erent sizes grow until they reach a thermodynamically stable nal state. The resulting equilibrium shapes possess the full structural details expected for solids with weakly anisotropic surface free energies (in these cases, ~5 % radial attening and rounded [111] octahedral faces). The simplifying assumption of sphericity and perfect isotropy leads to an e ective interfacial free energy as appearing in the Gibbs-Thomson equation, which we determine to be ~179 erg/cm2, roughly independent of crystal size for radii in the 50 - 250 A range. This quantity may be used in atomistically-informed models of solidi cation kinetics for this system.},
doi = {10.1063/1.4997595},
journal = {Journal of Chemical Physics},
number = 19,
volume = 147,
place = {United States},
year = {2017},
month = {11}
}