The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations

Journal of Chemical Physics

Volumn 141, Issue 13, 2014, Pages

  Espinosa, J R ^a   Vega, C ^a   Sanz, E ^a  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; MOLDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; POTENTIAL ENERGY; SPHERES;

CRYSTAL NUCLEATION AND GROWTHS; FREE-ENERGY DIFFERENCE; HARD SPHERE SYSTEMS; HARD-SPHERE POTENTIALS; INTERFACIAL FREE ENERGY; LENNARD-JONES SYSTEMS; SIMULATION METHODOLOGY; THERMODYNAMIC INTEGRATION;

CRYSTAL ORIENTATION;

EID: 84907863072     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4896621     Document Type: Article

References (45)

1. W. Boettinger, S. Coriell, A. Greer, A. Karma, W. Kurz, M. Rappaz, and R. Trivedi, " Solidification microstructures: Recent developments, future directions," Acta Mater. 48 (1), 43-70 (2000). 10.1016/S1359-6454(99)00287-6
2. D. P. Woodruff, The Solid-liquid Interface (Cambridge University Press, Cambridge, 1973).
3. K. F. Kelton, Crystal Nucleation in Liquids and Glasses (Academic, Boston, 1991).
4. K. F. Kelton, Solid State Physics (Academic Press, Dordrecht, 1991).
5. J. S. Rowlinson and B. Widsom, Molecular Theory of Capillarity (Clarendon Press, Oxford, 1982).
6. G. Gloor, G. Jackson, F. Blas, and E. de Miguel, " Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials," J. Chem. Phys. 123, 134703 (2005). 10.1063/1.2038827
7. H. R. Pruppacher, " A new look at homogeneous ice nucleation in supercooled water drops," J. Atmos. Sci. 52, 1924 (1995). 10.1175/1520-0469(1995)052<1924:ANLAHI>2.0.CO;2
8. J. Q. Broughton and G. H. Gilmer, " Molecular dynamics investigation of the crystal-fluid interface. VI. Excess surface free energies of crystal-liquid systems," J. Chem. Phys. 84 (10), 5759-5768 (1986). 10.1063/1.449884
9. R. Handel, R. L. Davidchack, J. Anwar, and A. Brukhno, " Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface," Phys. Rev. Lett. 100, 036104 (2008). 10.1103/PhysRevLett.100.036104
10. R. L. Davidchack, R. Handel, J. Anwar, and A. V. Brukhno, " Ice ih-water interfacial free energy of simple water models with full electrostatic interactions," J. Chem. Theory Comput. 8 (7), 2383-2390 (2012). 10.1021/ct300193e
11. R. L. Davidchack, " Hard spheres revisited: Accurate calculation of the solid-liquid interfacial free energy," J. Chem. Phys. 133 (23), 234701 (2010). 10.1063/1.3514144
12. Y. Mu and X. Song, " Crystal-melt interfacial free energies of hard-dumbbell systems," Phys. Rev. E 74, 031611 (2006). 10.1103/PhysRevE.74.031611
13. R. L. Davidchack and B. B. Laird, " Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system," J. Chem. Phys. 118 (16), 7651-7657 (2003). 10.1063/1.1563248
14. J. Wang, P. A. Apte, J. R. Morris, and X. C. Zeng, " Freezing point and solid-liquid interfacial free energy of Stockmayer dipolar fluids: A molecular dynamics simulation study," J. Chem. Phys. 139 (11), 114705 (2013). 10.1063/1.4821455
15. R. Benjamin and J. Horbach, " Crystal-liquid interfacial free energy via thermodynamic integration," J. Chem. Phys. 141 (4), 044715 (2014). 10.1063/1.4891220
16. L. A. Fernandez, V. Martin-Mayor, B. Seoane, and P. Verrocchio, " Equilibrium fluid-solid coexistence of hard spheres," Phys. Rev. Lett. 108, 165701 (2012). 10.1103/PhysRevLett.108.165701
17. S. Angioletti-Uberti, M. Ceriotti, P. D. Lee, and M. W. Finnis, " Solid-liquid interface free energy through metadynamics simulations," Phys. Rev. B 81, 125416 (2010). 10.1103/PhysRevB.81.125416
18. A. Laio and M. Parrinello, " Escaping free-energy minima," Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002). 10.1073/pnas.202427399
19. S. Angioletti-Uberti, " The solid-liquid interface free-energy of Pb: Comparison of theory and experiments," J. Phys.: Condens. Matter 23 (43), 435008 (2011). 10.1088/0953-8984/23/43/435008
20. X.-M. Bai and M. Li, " Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach," J. Chem. Phys. 124 (12), 124707 (2006). 10.1063/1.2184315
21. B. C. Knott, V. Molinero, M. F. Doherty, and B. Peters, " Homogeneous nucleation of methane hydrates: Unrealistic under realistic conditions," J. Am. Chem. Soc. 134, 19544-19547 (2012). 10.1021/ja309117d
22. E. Sanz, C. Vega, J. R. Espinosa, R. Caballero-Bernal, J. L. F. Abascal, and C. Valeriani, " Homogeneous ice nucleation at moderate supercooling from molecular simulation," J. Am. Chem. Soc. 135 (40), 15008-15017 (2013). 10.1021/ja4028814
23. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, " Algorithms for highly efficient, load-balanced, and scalable molecular simulation," J. Chem. Theory Comput. 4, 435-447 (2008). 10.1021/ct700301q
24. R. L. Davidchack, J. R. Morris, and B. B. Laird, " The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations," J. Chem. Phys. 125, 094710 (2006). 10.1063/1.2338303
25. J. Benet, L. G. MacDowell, and E. Sanz, " Computer simulation study of surface wave dynamics at the crystal-melt interface," J. Chem. Phys. 141, 034701 (2014). 10.1063/1.4886806
26. J. Jover, A. J. Haslam, A. Galindo, G. Jackson, and E. A. Muller, " Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules," J. Chem. Phys. 137 (14), 144505 (2012). 10.1063/1.4754275
27. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, 2002), Chap. 7.1.
28. 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, 9932 (1996). 10.1063/1.471721
29. W. Lechner and C. Dellago, " Accurate determination of crystal structures based on averaged local bond order parameters," J. Chem. Phys. 129 (11), 114707 (2008). 10.1063/1.2977970
30. T. Schilling and F. Schmid, " Computing absolute free energies of disordered structures by molecular simulation," J. Chem. Phys. 131 (23), 231102 (2009). 10.1063/1.3274951
31. E. G. Noya, C. Vega, and E. de Miguel, " Determination of the melting point of hard spheres from direct coexistence simulation methods," J. Chem. Phys. 128 (15), 154507 (2008). 10.1063/1.2901172
32. J. Q. Broughton and G. H. Gilmer, " Molecular dynamics investigation of the crystal-fluid interface. I. Bulk properties," J. Chem. Phys. 79 (10), 5095-5104 (1983). 10.1063/1.445633
33. J. Q. Broughton and G. H. Gilmer, " Molecular dynamics investigation of the crystal-fluid interface. IV. Free energies of crystal-vapor systems," J. Chem. Phys. 84 (10), 5741-5748 (1986). 10.1063/1.449882
34. J. R. Morris and X. Song, " The anisotropic free energy of the Lennard-Jones crystal-melt interface," J. Chem. Phys. 119 (7), 3920-3925 (2003). 10.1063/1.1591725
35. B. B. Laird and R. Davidchack, " Direct calculation of the crystal-melt interfacial free energy via molecular dynamics computer simulation," J. Phys. Chem. B 109, 17802 (2005). 10.1021/jp0530754
36. E. E. Santiso and B. L. Trout, " A general set of order parameters for molecular crystals," J. Chem. Phys. 134 (6), 064109 (2011). 10.1063/1.3548889
37. B. J. Alder and T. E. Wainwright, " Phase transition for a hard sphere system," J. Chem. Phys. 27 (5), 1208-1209 (1957). 10.1063/1.1743957
38. P. N. Pusey and W. van Megen, " Phase behaviour of concentrated suspensions of nearly hard colloidal spheres," Nature (London) 320, 340 (1986). 10.1038/320340a0
39. K. N. Pham, A. M. Puertas, J. Bergenholtz, S. U. Egelhaaf, A. Moussaid, P. N. Pusey, A. B. Schofield, M. E. Cates, M. Fuchs, and W. C. K. Poon, " Multiple glassy states in a simple model system," Science 296, 104 (2002). 10.1126/science.1068238
40. S. Auer and D. Frenkel, " Prediction of absolute crystal-nucleation rate in hard-sphere colloids," Nature (London) 409, 1020 (2001). 10.1038/35059035
41. C. Song, P. Wang, and H. A. Makse, " A phase diagram for jammed matter," Nature (London) 453 (7195), 629-632 (2008). 10.1038/nature06981
42. L. Filion, R. Ni, D. Frenkel, and M. Dijkstra, " Simulation of nucleation in almost hard-sphere colloids: The discrepancy between experiment and simulation persists," J. Chem. Phys. 134 (13), 134901 (2011). 10.1063/1.3572059
43. J. R. Espinosa, E. Sanz, C. Valeriani, and C. Vega, " On fluid-solid direct coexistence simulations: The pseudo-hard sphere model," J. Chem. Phys. 139 (14), 144502 (2013). 10.1063/1.4823499
44. J. J. Hoyt, M. Asta, and A. Karma, " Method for computing the anisotropy of the solid-liquid interfacial free energy," Phys. Rev. Lett. 86, 5530-5533 (2001). 10.1103/PhysRevLett.86.5530
45. P. N. Pusey, E. Zaccarelli, C. Valeriani, E. Sanz, W. C. K. Poon, and M. E. Cates, " Hard spheres: Crystallization and glass formation," Philos. Trans. R. Soc. A 367, 4993-5011 (2009). 10.1098/rsta.2009.0181