Bcc crystal-fluid interfacial free energy in Yukawa systems

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 simulation...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2013-01, Vol.138 (4), p.044705-044705
Main Authors: Heinonen, V, Mijailović, A, Achim, C V, Ala-Nissila, T, Rozas, R E, Horbach, J, Löwen, H
Format: Article
Language:English
Subjects:
Body centered cubic lattice
Computer simulation
Density
Dynamical systems
Field theory
Free energy
Screening
Strength
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4775744