Crystal nucleation and growth from supercooled melts

Molecular Simulation

Volumn 37, Issue 7, 2011, Pages 613-620

  Delhommelle, J ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

Author keywords

crystallisation; growth; molecular simulation; nucleation; rare events

Indexed keywords

COLLOIDAL SUSPENSIONS; CRYSTAL GROWTH PROCESS; CRYSTAL NUCLEATION; LATE STAGE; LENNARD-JONES SYSTEMS; METASTABLE FORM; MODEL SYSTEM; MOLECULAR SIMULATIONS; RARE EVENT; REALISTIC MODEL; SELECTION PROCESS; SPHERICAL MOLECULES; SUPERCOOLED MELT; THERMODYNAMIC CONDITIONS; THERMODYNAMICALLY STABLE;

C (PROGRAMMING LANGUAGE); COMPUTER SIMULATION; CRYSTAL GROWTH; NUCLEATION; SUPERCOOLING; SUSPENSIONS (FLUIDS); XENON;

CRYSTALLIZATION;

EID: 79958825455     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.566611     Document Type: Article

References (55)

1. P. G. Debenedetti, Metastable Liquids: Concepts and Principles, Princeton University Press, Princeton, 1996.
2. J. Bernstein, Polymorphism in Molecular Crystals, Oxford University Press, Oxford, 2002.
3. J. Bernstein, R. J. Davey, and J. O. Henck, Concomitant polymorphs, Angew. Chem. Int. Ed. 38(1999), pp. 3441-3461.
4. W. Ostwald, Studien ber die Bildung und Umwandlung fester Ks?rper, Z. Phys. Chem. 22(1897), pp. 289-330.
5. I. N. Stranski and D. Totomanow, Keimbildungsgeschwindigkeit und Ostwaldsche Stufenregel, Z. Phys. Chem. 163(1933), pp. 399-408.
6. U. Gasser, E. R. Weeks, A. Schofield, P. N. Pusey, and D. A. Weitz, Real-space imaging of nucleation and growth in colloidal crystallization, Science 292(2001), pp. 258-262. (Pubitemid 32295378)
7. Y. C. Shen and D. W. Oxtoby, bcc Symmetry in the crystal-melt interface of Lennard-Jones fluids examined through density functional theory, Phys. Rev. Lett. 77(1996), pp. 3585-3588. (Pubitemid 126624335)
8. D. W. Oxtoby, Nucleation of first-order phase transitions, Acc. Chem. Res. 31(1998), pp. 91-97. (Pubitemid 128474581)
9. P. R. ten Wolde, M. J. Ruiz-Montero, and D. Frenkel, Numerical evidence for bcc ordering at the surface of a critical fcc nucleus, Phys. Rev. Lett. 75(1995), pp. 2714-2717.
10. P. R. ten Wolde, M. J. Ruiz-Montero, and D. Frenkel, Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling, J. Chem. Phys. 104(1996), p. 9932.
11. F. Trudu, D. Donadio, and M. Parrinello, Freezing of a Lennard-Jones fluid: From nucleation to spinodal regime, Phys. Rev. Lett. 97(2006), 105701.
12. J. S. van Duijneveldt and D. Frenkel, Computer simulation study of free energy barriers in crystal nucleation, J. Chem. Phys. 96(1992), pp. 4655-4668.
13. G. M. Torrie and J. P. Valleau, Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid, Chem. Phys. Lett. 28(1974), pp. 578-581.
14. C. Desgranges and J. Delhommelle, Molecular mechanism for the cross-nucleation between polymorphs, J. Am. Chem. Soc. 128(2006), pp. 10368-10369. (Pubitemid 44265070)
15. C. Desgranges and J. Delhommelle, Molecular simulation of crossnucleation between polymorphs, J. Phys. Chem. B 111(2007), pp. 1465-1469.
16. C. Desgranges and J. Delhommelle, Molecular insight into the pathway to crystallization of aluminum, J. Am. Chem. Soc. 129(2007), pp. 7012-7013. (Pubitemid 46903263)
17. C. Desgranges and J. Delhommelle, Molecular simulation of the crystallization of aluminum from the supercooled liquid, J. Chem. Phys. 127(2007), 145509.
18. C. Desgranges and J. Delhommelle, Polymorph selection during the crystallization of softly repulsive spheres: The inverse power law potential, J. Phys. Chem. B 111(2007), pp. 12257-12262. (Pubitemid 350046100)
19. C. Desgranges and J. Delhommelle, Molecular simulation of the nucleation and growth of gold nanoparticles, J. Phys. Chem. C 113(2009), pp. 3607-3611.
20. K. D. Watson, S. E. Tatsinkou Nguelo, C. Desgranges, and J. Delhommelle, Crystal nucleation and growth in Pd-Ni alloys: A molecular simulation study, Cryst Eng Comm 13(2011), pp. 1132-1140.
21. C. Desgranges and J. Delhommelle, Polymorph selection during the crystallization of an atomic fluid, Phys. Rev. Lett. 98(2007), 235502.
22. J. M. Leyssale, J. Delhommelle, and C. Millot, Reorganization and growth of metastable α-N2 critical nuclei into stable β-N2 crystals, J. Am. Chem. Soc. 126(2004), pp. 12286-12287. (Pubitemid 39304909)
23. J. M. Leyssale, J. Delhommelle, and C. Millot, Atomistic simulation of the homogeneous nucleation and of the growth of N2 crystallites, J. Chem. Phys. 122(2005), 104510.
24. J. M. Leyssale, J. Delhommelle, and C. Millot, A molecular dynamics study of homogeneous crystal nucleation in liquid nitrogen, Chem. Phys. Lett. 375(2003), pp. 612-618. (Pubitemid 36814391)
25. J. M. Leyssale, J. Delhommelle, and C. Millot, Molecular simulation of the homogeneous crystal nucleation of carbon dioxide, J. Chem. Phys. 122(2005), 184518.
26. J. M. Leyssale, J. Delhommelle, and C. Millot, Hit and miss of classical nucleation theory as revealed by a molecular simulation study of crystal nucleation in supercooled sulfur hexaßuoride, J. Chem. Phys. 127(2007), 044504.
27. D. Moroni, P. R. ten Wolde, and P. G. Bolhuis, The interplay between size and structure in the critical nucleus, Phys. Rev. Lett. 94(2005), 235703.
28. P. G. Bolhuis, C. Dellago, and D. Chandler, Sampling ensembles of deterministic transition pathways, Faraday Disc. 110(1998), pp. 421-436. (Pubitemid 128532335)
29. R. J. Allen, B. Warren, and P. R. ten Wolde, Sampling rare switching events in biochemical networks, Phys. Rev. Lett. 94(2005), 018104.
30. B. Peters, G. T. Beckham, and B. L. Trout, Extensions to the likelihood maximization approach for finding reaction coordinates, J. Chem. Phys. 127(2007), 034109.
31. P. J. Steinhardt, D. R. Nelson, and M. Ronchetti, Bond-orientational order in liquids and glasses, Phys. Rev. B 28(1983), pp. 784-805.
32. C. Desgranges and J. Delhommelle, Insights into the molecular mechanism underlying polymorph selection, J. Am. Chem. Soc. 128(2006), pp. 15104-15105. (Pubitemid 44853521)
33. 60 nanoparticles from the supersaturated vapor and from the undercooled liquid: A molecular simulation study, J. Chem. Phys. 131(2009), 244515.
34. C. Desgranges and J. Delhommelle, Crystallization mechanisms for Xenon at high pressure and high temperature: Hybrid Monte Carlo molecular simulations, Phys. Rev. B 77(2008), 054201.
35. C. Desgranges and J. Delhommelle, Polymorph selection during the crystallization of Yukawa systems, J. Chem. Phys. 126(2007), 054501.
36. M. P. Allen and D. J. Tildesley, Computer Simulations of Molecular Liquids, Oxford University Press, Oxford, 1987.
37. S. Alexander and J. P. McTague, Should all crystals be bcc? Landau theory of solidification and crystal nucleation, Phys. Rev. Lett. 41(1978), pp. 702-705.
38. W. Klein and F. Leyvraz, Crystalline nucleation in deeply quenched liquids, Phys. Rev. Lett. 57(1986), pp. 2845-2848.
39. S. Auer and D. Frenkel, Prediction of absolute nucleation rate in hard sphere colloids, Nature 409(2001), pp. 1020-1023. (Pubitemid 32204049)
40. D. Frenkel and A. J. C. Ladd, New Monte Carlo method to compute the free energy of arbitrary solids. Applications to the fcc and hcp phases of hard spheres, J. Chem. Phys. 31(1984), pp. 3188-3193.
41. R. Agrawal and D. A. Kofke, Thermodynamic and structural properties of model systems at solid-fluid coexistence, Mol. Phys. 85(1995), pp. 43-59.
42. M. A. van der Hoef, Free energy of the Lennard-Jones solid, J. Chem. Phys. 113(2000), pp. 8142-8148. (Pubitemid 32023215)
43. R. A. Buckingham, The classical equation of state of gaseous helium, neon and argon, Proc. R. Soc. Lond. Ser. A 168(1938), pp. 264-283.
44. M. Ross and A. K. McMahan, Condensed Xenon at high pressure, Phys. Rev. B 21(1980), pp. 1658-1664.
45. A. B. Belonoshko, S. Davis, A. Rosengren, R. Ahuja, B. Johansson, S. I. Simak, L. Burakovsky, and D. L. Preston, Xenon melting: Density functional theory versus diamond anvil cell experiments, Phys. Rev. B 74(2006), 054114.
46. F. Saija and S. Prestipino, High-pressure phase diagram of the exp-6 model: The case of Xe, Phys. Rev. B 72(2005), 024113.
47. R. S. Hoy and M. O. Robbins, Fcc-bcc transition for Yukawa interactions determined by applied strain deformation, Phys. Rev. E 69(2004), 056103.
48. S. Hamaguchi, R. T. Farouki, and D. H. E. Dubin, Triple point of Yukawa systems, Phys. Rev. E 56(1997), pp. 4671-4682. (Pubitemid 127610047)
49. 60, Nature 350(1991), pp. 600-601.
50. C. M. Lieber and Z. L. Wang, Functional nanowires, MRS Bull. 32(2007), pp. 99-104.
51. M. Sathish, K. Miyazawa, and T. Sasaki, Nanoporous fullerene nanowhiskers, Chem. Mater. 19(2007), pp. 2398-2400. (Pubitemid 46834334)
52. 60) nanowires, J. Am. Chem. Soc. 130(2008), pp. 2527-2534. (Pubitemid 351304767)
53. L. A. Girifalco, Molecular properties of fullerene in the gas and solid phases, J. Phys. Chem. 96(1992), pp. 858-861.
54. 60 have a liquid phase? Nature 365(1993), pp. 425-426.
55. 60, Chem. Phys. Lett. 219(1994), pp. 469-472.