Bcc crystal-fluid interfacial free energy in Yukawa systems
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2013
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Language
en
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044705
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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
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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.
