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dc.contributor.authorLaird, Brian Bostian
dc.contributor.authorDavidchack, Ruslan L.
dc.contributor.authorYang, Yang
dc.contributor.authorAsta, Mark
dc.date.accessioned2014-12-16T21:03:35Z
dc.date.available2014-12-16T21:03:35Z
dc.date.issued2009-09-18
dc.identifier.citationLaird, Brian Bostian; Davidchack, Ruslan L.; Yang, Yang; Asta, Mark. (2009). "Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration." The Journal of Chemical Physics, 131(11):114110. http://dx.doi.org/10.1063/1.3231693
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1808/16130
dc.descriptionThis is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/131/11/10.1063/1.3231693.
dc.description.abstractWe calculate the solid-liquid interfacial free energyγsl for the Lennard-Jones (LJ) system at several points along the pressure-temperature coexistence curve using molecular-dynamics simulation and Gibbs–Cahn integration. This method uses the excess interfacial energy(e) and stress (τ) along the coexistence curve to determine a differential equation for γsl as a function of temperature. Given the values of γsl for the (100), (110), and (111) LJ interfaces at the triple-point temperature (T∗=kT/ϵ=0.618), previously obtained using the cleaving method by Davidchack and Laird [J. Chem. Phys. 118, 7657 (2003)], this differential equation can be integrated to obtain γsl for these interfaces at higher coexistence temperatures. Our values for γsl calculated in this way at T∗=1.0 and 1.5 are in good agreement with those determined previously by cleaving, but were obtained with significantly less computational effort than required by either the cleaving method or the capillary fluctuation method of Hoyt, Asta, and Karma [Phys. Rev. Lett. 86, 5530 (2001)]. In addition, the orientational anisotropy in the excess interfaceenergy, stress and entropy, calculated using the conventional Gibbs dividing surface, are seen to be significantly larger than the relatively small anisotropies in γsl itself.
dc.publisherAmerican Institute of Physics
dc.titleDetermination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration
dc.typeArticle
kusw.kuauthorLaird, Brian Bostian
kusw.kudepartmentChemistry
kusw.oastatusfullparticipation
dc.identifier.doi10.1063/1.3231693
dc.identifier.orcidhttps://orcid.org/0000-0001-9418-5322
kusw.oaversionScholarly/refereed, publisher version
kusw.oapolicyThis item meets KU Open Access policy criteria.
dc.rights.accessrightsopenAccess


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