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Characterization of the dynamics of glass-forming liquids from the properties of the potential energy landscape

Sumilan Banerjee and Chandan Dasgupta

  • Department of Physics, Indian Institute of Science, Bangalore, India

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Phys. Rev. E 85, 021501 – Published 14 February, 2012

DOI: https://doi.org/10.1103/PhysRevE.85.021501

Abstract

We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation description of the activated jump dynamics among the local minima of the potential energy (the so-called inherent structures) that characterize the potential energy landscape of the system. We study the dynamics of a small atomic cluster using this description as well as molecular dynamics simulations and demonstrate the usefulness of our approach for this system. Many of the remarkable features of the complex dynamics of glassy systems emerge from the activated dynamics in the potential energy landscape of the atomic cluster. The dynamics of the system exhibits typical characteristics of a strong supercooled liquid when the system is allowed to explore the full configuration space. This behavior arises because the dynamics is dominated by a few lowest-lying minima of the potential energy and the potential energy barriers between these minima. When the system is constrained to explore only a limited region of the potential energy landscape that excludes the basins of attraction of a few lowest-lying minima, the dynamics is found to exhibit the characteristics of a fragile liquid.

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References (41)

  1. C. A. Angell, J. Phys. Condens. Matter 12, 6463 (2000).
  2. See the article by W. Kob in Slow Relaxations and Nonequilibrium Dynamics in Condensed Matter, edited by J.-L. Barrat, M. Feigelman, and J. Dalibard (Springer, Berlin, 2003).
  3. P. G. Debenedetti and F. H. Stillinger, Nature (London) 419, 259 (2001).
  4. C. A. Angell, P. H. Poole, and J. Shao, Nuovo Cimento D 16, 993 (1994).
  5. G. Ruocco, F. Sciortino, F. Zamponi, C. De Michele, and T. Scopigno, J. Chem. Phys. 120, 10666 (2004).
  6. M. Goldstein, J. Chem. Phys. 51, 3728 (1969).
  7. D. J. Wales, Energy Landscapes (Cambridge University Press, Cambridge, 2003).
  8. K. Binder and A. P. Young, Rev. Mod. Phys. 58, 801 (1986).
  9. F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982).
  10. F. H. Stillinger and T. A. Weber, Phys. Rev. A 28, 2408 (1983).
  11. F. H. Stillinger, Science 267, 1935 (1995).
  12. F. H. Stillinger, J. Chem. Phys. 88, 7818 (1988).
  13. S. Sastry, P. G. Debenedetti, and F. H. Stillinger, Nature (London) 393, 554 (1998).
  14. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, San Diego, 1996).
  15. L. Angelani, G. Parisi, G. Ruocco, and G. Viliani, Phys. Rev. Lett. 81, 4648 (1998).
  16. L. Angelani, G. Parisi, G. Ruocco, and G. Viliani, Phys. Rev. E 61, 1681 (2000).
  17. M. A. Miller, J. P. K. Doye, and D. J. Wales, Phys. Rev. E 60, 3701 (1999).
  18. B. Doliwa and A. Heuer, Phys. Rev. E 67, 031506 (2003).
  19. A. Heuer, J. Phys. Condens. Matter 20, 373101 (2008).
  20. Y. Yang and B. Chakraborty, Phys. Rev. E 80, 011501 (2009).
  21. T. F. Middleton and D. J. Wales, Phys. Rev. B 64, 024205 (2001).
  22. J. P. K. Doye and C. P. Massen, J. Chem. Phys. 122, 084105 (2005).
  23. P. M. Morse, Phys. Rev. 34, 57 (1929).
  24. M. A. Miller, J. P. K. Doye, and D. J. Wales, J. Chem. Phys. 110, 328 (1999).
  25. S. F. Chekmarev, Phys. Rev. E 64, 036703 (2001).
  26. S. F. Chekmarev and S. V. Krivov, Chem. Phys. Lett. 287, 719 (1998).
  27. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in C (Cambridge University Press, Cambridge, 1992).
  28. C. J. Cerjan and W. H. Miller, J. Chem. Phys. 75, 2800 (1981).
  29. See [http://www-wales.ch.cam.ac.uk/software.html].
  30. H. A. Kramers, Physica 7, 284 (1940).
  31. J. S. Langer, Ann. Phys. (NY) 54, 258 (1969).
  32. P. Hänggi, P. Talkner, and M. Borkovec, Rev. Mod. Phys. 62, 251 (1990).
  33. R. Kohlrausch, Pogg. Ann. Phys. 12, 393 (1847).
  34. G. Williams and D. C. Watts, Trans. Faraday Soc. 66, 80 (1980).
  35. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic Press, San Diego, 1976).
  36. B. Doliwa and A. Heuer, Phys. Rev. E 67, 030501 (2003).
  37. H. Vogel, Phys. Z. 22, 645 (1921).
  38. G. S. Fulcher, J. Am. Ceram. Soc. 8, 339 (1925).
  39. G. Tammann and W. Z. Hesse, Anorg. Allg. Chem. 156, 245 (1926).
  40. T. S. Grigera, A. Cavagna, I. Giardina, and G. Parisi, Phys. Rev. Lett. 88, 055502 (2002).
  41. A. Kushima et al., J. Chem. Phys. 130, 224504 (2009).

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Phys. Rev. E 85, 021501– Published 14 February, 2012
  • Received 7 August 2011

©2012 American Physical Society

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