Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system

Journal of Chemical Physics

Volumn 118, Issue 16, 2003, Pages 7651-7657

  Davidchack, Ruslan L ^a   Laird, Brian B ^b  

^a UNIVERSITY OF LEICESTER   (United Kingdom)

^b UNIVERSITY OF KANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CALCULATIONS; COMPUTER SIMULATION; CRYSTAL ORIENTATION; FREE ENERGY; INTERFACIAL ENERGY; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; TEMPERATURE; VECTORS;

CRYSTAL MELT INTERFACIAL FREE ENERGIES; LENNARD JONES SYSTEM;

CRYSTAL GROWTH FROM MELT;

EID: 0038060680     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1563248     Document Type: Article

References (23)

1. W. A. Tiller, The Science of Crystallization: Microscopic Interfacial Phenomena (Cambridge University Press, New York, 1991).
2. W. J. Boettinger, S. R. Coriell, A. L. Greer, A. Karma, W. Kurz, M. Rappaz, and R. Trivedi, Acta Mater. 48, 43 (2000).
3. D. P. Woodruff, The Solid-Liquid Interface (Cambridge University Press, London, 1973).
4. D. Turnbull, J. Appl. Phys. 21, 1022 (1950).
5. J. M. Howe, Interfaces in Materials (Wiley, New York, 1997).
6. M. E. Glicksman and N. B. Singh, J. Cryst. Growth 98, 277 (1989).
7. M. Muschol, D. Liu, and H. Z. Cummins, Phys. Rev. A 46, 1038 (1992).
8. J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. 84, 5759 (1986).
9. R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 85, 4751 (2000).
10. J. J. Hoyt, M. Asta, and A. Karma, Phys. Rev. Lett. 86, 5530 (2001).
11. J. Morris, Phys. Rev. B 66, 144104 (2002).
12. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed., (Academic, New York, 2002).
13. B. B. Laird, J. Chem. Phys. 115, 2887 (2001).
14. J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. 84, 5749 (1986).
15. J. Q. Broughton and G. H. Gilmer, Acta Metall. 31, 845 (1983).
16. D. C. Rappaport, The Art of Molecular Dynamics Simulation (Cambridge University Press, New York, 1995).
17. J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. 84, 5741 (1986).
18. R. L. Davidchack and B. B. Laird, J. Chem. Phys. 108, 9452 (1998).
19. W. C. Swope, H. C. Anderson, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982).
20. W. R. Fehlner and S. H. Vosko, J. Phys. 54, 2159 (1976).
21. M. Asta, J. J. Hoyt, and A. Karma, Phys. Rev. B 66, 10010(R) (2002).
22. A. L. Altman and A. P. Cracknell, Rev. Mod. Phys. 37, 19 (1965).
23. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, New York, 1986).