Hostname: page-component-78c5997874-dh8gc Total loading time: 0 Render date: 2024-11-02T23:10:43.360Z Has data issue: false hasContentIssue false
  • English
  • Français

Coarse Grained Free Energy Functional for Lennard-Jones Systems

Published online by Cambridge University Press:  15 February 2011

M. E. Gracheva ,
J. M. Rickman ,
J. D. Gunton  and
D. C. Coffey
M. E. Gracheva
Affiliation:
Physics Department, Lehigh University, Bethlehem, PA 18015
J. M. Rickman
Affiliation:
Department of Materials Science, Lehigh University, Bethlehem, PA 18015
J. D. Gunton
Affiliation:
Physics Department, Lehigh University, Bethlehem, PA 18015
D. C. Coffey
Affiliation:
Department of Physics, University of the South, Sewanee, TN 37383
Get access

Abstract

Results are presented for the coarse grained distribution function and Ginzburg-Landau free energy function for coexistence of liquid and gas phases. These distribution functions were obtained by two different methods: 1) the compilation of particle density information from different coarse-grained cells using the canonical ensemble, and 2) the compilation of energy and density information from a single simulation cell by tuning the chemical potential using the grand-canonical ensemble. Both methods permit the calculation of a coarse-grained free energy functional which links the atomic and mesoscopic length scales.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 580: Symposium E – Nucleation & Growth Processes in Materials , 1999 , 363
Copyright
Copyright © Materials Research Society 2000

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1] Langer, J. S., Ann. Phys. (N.Y.) 41, 108 (1967)Google Scholar
[2] Gunton, J. D. and Droz, M., Introduction to the Theory of Metastable and Unstable States, (Springer-Verlag, New York, 1983)Google Scholar
[3] Binder, K., Phys. Rev. Lett. 47, 693 (1981)Google Scholar
[4] Kaski, K., Binder, K. and Gunton, J. D., Phys. Rev. B 29, 3996 (1983)Google Scholar
[5] Bruce, A. D. and Wilding, N. B., Phys. Rev. Lett. 68, 193 (1992);Google Scholar
Wilding, N. B. and Bruce, A. D., J. Phys. Condens. Matter 4, 3087 (1992)Google Scholar
[6] Wilding, N. B., Phys. Rev. E 52,602 (1995)Google Scholar
[7] Broughton, J. Q. and Gilmer, G. H., J. Chem. Phys. 79, 5095 (1983)Google Scholar
[8] Ferrenberg, A. M. and Swendsen, R. H., Phys. Rev. Lett. 61, 2635 (1988); 63, 1195 (1989);Google Scholar
Swendsen, R. H., Physica A 194, 53 (1993)Google Scholar
[9] Berg, B. A. and Neuhaus, T., Phys. Rev. Lett. 68, 9 (1992)Google Scholar