dc.contributor.author | Laird, Brian Bostian | |
dc.contributor.author | Davidchack, Ruslan L. | |
dc.contributor.author | Yang, Yang | |
dc.contributor.author | Asta, Mark | |
dc.date.accessioned | 2014-12-16T21:03:35Z | |
dc.date.available | 2014-12-16T21:03:35Z | |
dc.date.issued | 2009-09-18 | |
dc.identifier.citation | Laird, 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.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1808/16130 | |
dc.description | This 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.abstract | We 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.publisher | American Institute of Physics | |
dc.title | Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration | |
dc.type | Article | |
kusw.kuauthor | Laird, Brian Bostian | |
kusw.kudepartment | Chemistry | |
kusw.oastatus | fullparticipation | |
dc.identifier.doi | 10.1063/1.3231693 | |
dc.identifier.orcid | https://orcid.org/0000-0001-9418-5322 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item meets KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess | |