Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration
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Issue Date
2009-09-18Author
Laird, Brian Bostian
Davidchack, Ruslan L.
Yang, Yang
Asta, Mark
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
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.
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.
ISSN
0021-9606Collections
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
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