Direct calculation of the hard-sphere crystal/melt interfacial free energy

Citation
Rl. Davidchack et Bb. Laird, Direct calculation of the hard-sphere crystal/melt interfacial free energy, PHYS REV L, 85(22), 2000, pp. 4751-4754
Citations number
21
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
85
Issue
22
Year of publication
2000
Pages
4751 - 4754
Database
ISI
SICI code
0031-9007(20001127)85:22<4751:DCOTHC>2.0.ZU;2-5
Abstract
We present a direct calculation by molecular-dynamics computer simulation o f the crystal/melt interfacial free energy gamma for a system of hard spher es of diameter sigma. The calculation is performed by thermodynamic integra tion along a reversible path defined by cleaving, using specially construct ed movable hard-sphere walls, separate bulk crystal, and fluid systems, whi ch are then merged to form an interface. We find the interfacial free energ y to be slightly anisotropic with gamma = 0.62 +/- 0.01, 0.64 +/- 0.01, and 0.58 +/- 0.01 k(B)t/sigma (2) for the (100), (110), and (111) fee crystal/ fluid interfaces, respectively. These values are consistent with earlier de nsity functional calculations and recent experiments.