Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs-Cahn integration

Journal of Chemical Physics

Volumn 131, Issue 11, 2009, Pages

  Laird, Brian B ^a   Davidchack, Ruslan L ^b   Yang, Yang ^c,d   Asta, Mark ^d  

^a UNIVERSITY OF KANSAS   (United States)

^b UNIVERSITY OF LEICESTER   (United Kingdom)

^c EAST CHINA NORMAL UNIVERSITY   (China)

^d University of California   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; DIFFERENTIAL EQUATIONS; MOLECULAR DYNAMICS;

CAPILLARY FLUCTUATION METHODS; COMPUTATIONAL EFFORT; DIVIDING SURFACES; INTERFACIAL FREE ENERGY; LENNARD-JONES SYSTEMS; MOLECULAR DYNAMICS SIMULATIONS; ORIENTATIONAL ANISOTROPY; TRIPLE POINT TEMPERATURES;

FREE ENERGY;

EID: 72949119903     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3231693     Document Type: Article

References (44)

1. J. W. Gibbs, The Collected Works (Yale University Press, New Haven, CT, 1957), Vol. 1.
2. K. F. Kelton, Solid State Phys. 0081-1947 45, 75 (1991).
3. L. Gránásy and T. Pusztai, J. Chem. Phys. 0021-9606 117, 10121 (2002). 10.1063/1.1519862
4. S. Auer and D. Frenkel, Annu. Rev. Phys. Chem. 0066-426X 55, 333 (2004). 10.1146/annurev.physchem.55.091602.094402
5. A. Karma and W. -J. Rappel, Phys. Rev. E 1063-651X 57, 4323 (1998). 10.1103/PhysRevE.57.4323
6. W. J. Boettinger, S. R. Coriell, A. L. Greer, A. Karma, W. Kurz, M. Rappaz, and R. Trivedi, Acta Mater. 1359-6454 48, 43 (2000). 10.1016/S1359-6454(99)00287-6 (Pubitemid 30558395)
7. H. Nam and D. J. Srolovitz, Phys Rev. B 76, 184114 (2007). 10.1103/PhysRevB.76.184114
8. A. W. Adamson and A. P. Gast, Physical Chemistry of Surfaces (Wiley-Interscience, New York, 1997).
9. J. M. Howe, Interfaces in Materials (Wiley, New York, 1997).
10. M. E. Glicksman and N. B. Singh, J. Cryst. Growth 0022-0248 98, 277 (1989). 10.1016/0022-0248(89)90142-5 (Pubitemid 20624705)
11. M. Muschol, D. Liu, and H. Z. Cummins, Phys. Rev. A 1050-2947 46, 1038 (1992). 10.1103/PhysRevA.46.1038
12. B. B. Laird and R. L. Davidchack, J. Phys. Chem. B 1089-5647 109, 17802 (2005). 10.1021/jp0530754 (Pubitemid 41447469)
13. W. A. Tiller, The Science of Crystallization: Microscopic Interfacial Phenomena (Cambridge University Press, New York, 1991).
14. J. R. Henderson and F. van Swol, Mol. Phys. 0026-8976 51, 991 (1984). 10.1080/00268978400100651
15. E. De Miguel and G. Jackson, Mol. Phys. 0026-8976 104, 3717 (2006). 10.1080/00268970601095335 (Pubitemid 47226642)
16. J. J. Hoyt, M. Asta, and A. Karma, Phys. Rev. Lett. 0031-9007 86, 5530 (2001). 10.1103/PhysRevLett.86.5530 (Pubitemid 32548958)
17. J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. 0021-9606 84, 5759 (1986). 10.1063/1.449884
18. R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 0031-9007 85, 4751 (2000). 10.1103/PhysRevLett.85.4751 (Pubitemid 32070413)
19. R. L. Davidchack and B. B. Laird, J. Chem. Phys. 0021-9606 118, 7651 (2003). 10.1063/1.1563248
20. R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 0031-9007 94, 086102 (2005). 10.1103/PhysRevLett.94.086102
21. J. R. Morris and X. Song, J. Chem. Phys. 0021-9606 119, 3920 (2003). 10.1063/1.1591725
22. R. L. Davidchack, J. R. Morris, and B. B. Laird, J. Chem. Phys. 0021-9606 125, 094710 (2006). 10.1063/1.2338303 (Pubitemid 44370736)
23. Y. Mu and X. Song, J. Chem. Phys. 0021-9606 124, 034712 (2006). 10.1063/1.2159474 (Pubitemid 43133787)
24. J. J. Hoyt and M. Asta, Phys. Rev. B 0163-1829 65, 214106 (2002). 10.1103/PhysRevB.65.214106
25. M. Asta, J. J. Hoyt, and A. Karma, Phys. Rev. B 0163-1829 66, 100101 (R) (2002). 10.1103/PhysRevB.66.100101
26. D. Y. Sun, M. Asta, and J. J. Hoyt, Phys. Rev. B 0163-1829 69, 174104 (2004). 10.1103/PhysRevB.69.174104
27. X. Feng and B. B. Laird, J. Chem. Phys. 0021-9606 124, 044707 (2006). 10.1063/1.2149859 (Pubitemid 43166353)
28. C. A. Becker, D. Olmsted, M. Asta, J. J. Hoyt, and S. M. Foiles, Phys. Rev. Lett. 0031-9007 98, 125701 (2007). 10.1103/PhysRevLett.98.125701 (Pubitemid 46474053)
29. T. Frolov and Y. Mishin, J. Chem. Phys. 0021-9606 131, 054702 (2009). 10.1063/1.3197005
30. T. Frolov and Y. Mishin, Phys. Rev. B 0163-1829 79, 045430 (2009). 10.1103/PhysRevB.79.045430
31. J. W. Cahn, in Interfacial Segregation, edited by, W. C. Johnson, and, J. M. Blakely, (American Society for Metals, Metals Park, OH, 1979), pp. 3-23.
32. D. A. Kofke, Mol. Phys. 0026-8976 78, 1331 (1993). 10.1080/ 00268979300100881
33. D. A. Kofke, J. Chem. Phys. 0021-9606 98, 4149 (1993). 10.1063/1.465023
34. V. G. Baidakov, S. P. Protsenko, and G. G. Chernykh, Russ. J. Phys. Chem. 0036-0244 80, 1519 (2006). 10.1134/S0036024406090275 (Pubitemid 44598080)
35. R. A. Alberty and R. J. Silbey, Physical Chemistry, 3rd ed. (Wiley-Interscience, New York, 2000).
36. D. Turnbull, J. Appl. Phys. 0021-8979 21, 1022 (1950). 10.1063/1.1699435
37. B. B. Laird, J. Chem. Phys. 0021-9606 115, 2887 (2001). 10.1063/1.1391481
38. R. M. Digilov, Physica B 0921-4526 352, 53 (2004). 10.1016/j.physb.2004. 06.054
39. J. Q. Broughton and G. H. Gilmer, Acta Metall. 0001-6160 31, 845 (1983). 10.1016/0001-6160(83)90112-8 (Pubitemid 13560486)
40. W. G. Hoover, Phys. Rev. A 1050-2947 31, 1695 (1985). 10.1103/PhysRevA.31.1695
41. R. L. Davidchack and B. B. Laird, J. Chem. Phys. 0021-9606 108, 9452 (1998). 10.1063/1.476396
42. See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3231693 E-JCPSA6-131-022937 for plots of the excess interfacial energy and stress at all temperatures studied here.
43. F. Spaepen, Acta Metall. 0001-6160 23, 729 (1975). 10.1016/0001-6160(75) 90056-5
44. J. D. Sturgeon, Ph.D. thesis, University of Kansas, 2002.