التفاصيل البيبلوغرافية
| العنوان: |
Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations. |
| المؤلفون: |
Zepeda-Ruiz, L. A., Sadigh, B., Chernov, A. A., Haxhimali, T., Samanta, A., Oppelstrup, T., Hamel, S., Benedict, L. X., Belof, J. L. |
| المصدر: |
Journal of Chemical Physics; 11/21/2017, Vol. 147 Issue 19, p1-9, 9p, 3 Diagrams, 3 Charts, 3 Graphs |
| مصطلحات موضوعية: |
CRYSTALS, FREE energy (Thermodynamics), THERMODYNAMIC equilibrium, MOLECULAR dynamics, ISOBARIC processes |
| مستخلص: |
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] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
Find this article in full text from Scitation.