Bcc crystal-fluid interfacial free energy in Yukawa systems
Loading...
Access rights
© 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. http://scitation.aip.org/content/aip/journal/jcp
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
2013
Major/Subject
Mcode
Degree programme
Language
en
Pages
044705
Series
The Journal of Chemical Physics, Volume 138, Issue 4
Abstract
We determine the orientation-resolved interfacial free energy between a body-centered-cubic (bcc) crystal and the coexisting fluid for a many-particle system interacting via a Yukawa pair potential. For two different screening strengths, we compare results from molecular dynamics computer simulations, density functional theory, and a phase-field-crystal approach. Simulations predict an almost orientationally isotropic interfacial free energy of 0.12k B T/a 2 (with k B T denoting the thermal energy and a the mean interparticle spacing), which is independent of the screening strength. This value is in reasonable agreement with our Ramakrishnan-Yussouff density functional calculations, while a high-order fitted phase-field-crystal approach gives about 2−3 times higher interfacial free energies for the Yukawa system. Both field theory approaches also give a considerable anisotropy of the interfacial free energy. Our result implies that, in the Yukawa system, bcc crystal-fluid free energies are a factor of about 3 smaller than face-centered-cubic crystal-fluid free energies.Description
Keywords
free energy, density functional theory, correlation functions, anisotropy, liquid crystals
Other note
Citation
Heinonen, V. & Mijailovic, A. & Achim, C. V. & Ala-Nissilä, Tapio & Rozas, R. E. & Horbach, J. & Löwen, H. 2013. Bcc crystal-fluid interfacial free energy in Yukawa systems. The Journal of Chemical Physics. Volume 138, Issue 4. 044705. 0021-9606 (printed). DOI: 10.1063/1.4775744.