Please use this identifier to cite or link to this item:
|Title:||Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system|
|Authors:||Davidchack, Ruslan L.|
Laird, Brian B.
|Publisher:||American Institute of Physics|
|Citation:||Journal of Chemical Physics, 2003, 118 (16), pp.7651-7657|
|Abstract:||Extending to continuous potentials a cleaving wall molecular dynamics simulation method recently developed for the hard-sphere system [Phys. Rev. Lett. 85, 4751 (2000)], we calculate the crystal–melt interfacial free energies, γ, for a Lennard-Jones system as functions of both crystal orientation and temperature. At the triple point, T*=0.617, the results are consistent with an earlier cleaving potential calculation by Broughton and Gilmer [J. Chem. Phys. 84, 5759 (1986)], however, the greater precision of the current calculation allows us to accurately determine the anisotropy of γ. From our data we find that, at all temperatures studied, γ[subscript 111]<γ[subscript 110]<γ[subscript 100]. A comparison is made to the results from our previous hard-sphere calculation and to recent results for Ni by Asta, Hoyt, and Karma [Phys. Rev. B 66 100101(R) (2002)].|
|Rights:||Copyright © 2003 American Institute of Physics. Deposited with reference to the publisher’s archiving policy available on the SHERPA/RoMEO website.|
|Appears in Collections:||Published Articles, Dept. of Mathematics|
Items in LRA are protected by copyright, with all rights reserved, unless otherwise indicated.