Physics – Condensed Matter – Materials Science
Scientific paper
2003-01-10
Physics
Condensed Matter
Materials Science
7 pages, 3 figures, 2 tables
Scientific paper
10.1063/1.1563248
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, $\gamma$, 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. {\bf 84}, 5759 (1986)], however, the greater precision of the current calculation allows us to accurately determine the anisotropy of $\gamma$. From our data we find that, at all temperatures studied, $\gamma_{111} < \gamma_{110} < \gamma_{100}$. 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)].
Davidchack Ruslan L.
Laird Brian B.
No associations
LandOfFree
Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-583851