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 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.

DOI

10.1063/1.4775744

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Heinonen , V , Mijailović , A , Achim , C V , Ala-Nissilä , T , Rozas , R E , Horbach , J & Löwen , H 2013 , ' Bcc crystal-fluid interfacial free energy in Yukawa systems ' , Journal of Chemical Physics , vol. 138 , no. 4 , 044705 , pp. 1-8 . https://doi.org/10.1063/1.4775744

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https://urn.fi/URN:NBN:fi:aalto-201805222583

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[article-cris] Perustieteiden korkeakoulu / SCI

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Bcc crystal-fluid interfacial free energy in Yukawa systems

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