Browsing by Author "Horbach, J."

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Bcc crystal-fluid interfacial free energy in Yukawa systems
(2013) Heinonen, V.; Mijailovic, A.; Achim, C. V.; Ala-Nissilä, Tapio; Rozas, R. E.; Horbach, J.; Löwen, H.
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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.
Bcc crystal-fluid interfacial free energy in Yukawa systems
(2013-01-28) Heinonen, V.; Mijailović, A.; Achim, C. V.; Ala-Nissilä, Tapio; Rozas, R.E.; Horbach, J.; Löwen, H.
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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 0.12kBT/a2 (with kBT 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.