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An efficient transition path sampling algorithm for nanoparticles under pressure

J. Chem. Phys. 127, 154718 (2007); doi:10.1063/1.2790431

Published 18 October 2007

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Michael Grünwald and Christoph Dellago
Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria and Center for Computational Materials Science, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria

Phillip L. Geissler
Department of Chemistry, University of California at Berkeley, Berkeley, California 94720, USA
We apply transition path sampling to the simulation of nanoparticles under pressure. As a barostat we use a bath of ideal gas particles that form a stochastically updated atmosphere around the nanoparticle. We justify this algorithm by showing that it preserves the distribution of an ideal gas at constant temperature and pressure by satisfying detailed balance. Based on this result, we present a simple and efficient transition path sampling scheme for the study of activated processes in nanoparticles under pressure. As a first application, we investigate the h-MgO to rocksalt transformation in faceted CdSe nanocrystals. Starting from an artificial mechanism involving a uniform motion of all atoms, trajectories quickly converge towards the dominant mechanism of nucleation and growth along parallel (100) planes. ©2007 American Institute of Physics
History: Received 12 June 2007; accepted 4 September 2007; published 18 October 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/154718/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.70.Nd
    Structural transitions in nanoscale materials
  • 64.60.Qb
    Nucleation in phase transitions
  • 68.35.Rh
    Phase transitions and critical phenomena (solid surfaces/interfaces)
  • YEAR: 2007

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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  1. S. H. Tolbert and A. P. Alivisatos, J. Chem. Phys. 102, 4642 (1995).
  2. S. H. Tolbert, A. B. Herhold, L. E. Brus, and A. P. Alivisatos, Phys. Rev. Lett. 76, 4384 (1996).
  3. J. Z. Jiang, J. S. Olsen, L. Gerward, D. Frost, D. Rubie, and J. Peyronneau, Europhys. Lett. 50, 48 (2000).
  4. J.-E. Jørgensen, J. M. Jakobsen, J. Z. Jiang, L. Gerward, and J. S. Olsen, J. Appl. Crystallogr. 36, 920 (2003).
  5. S. M. Clark, S. G. Prilliman, C. K. Erdonmez, and A. P. Alivisatos, Nanotechnology 16, 2813 (2005).
  6. K. Jacobs, D. Zaziski, E. C. Scher, A. B. Herhold, and A. P. Alivisatos, Science 293, 1803 (2001).
  7. M. Grünwald, E. Rabani, and C. Dellago, Phys. Rev. Lett. 96, 255701 (2006).
  8. R. Martoňák, L. Colombo, C. Molteni, and M. Parrinello, J. Chem. Phys. 117, 11329 (2002).
  9. S. Kodiyalam, R. K. Kalia, H. Kikuchi, A. Nakano, F. Shimojo, and P. Vashishta, Phys. Rev. Lett. 86, 55 (2001).
  10. S. Kodiyalam, R. K. Kalia, A. Nakano, and P. Vashishta, Phys. Rev. Lett. 93, 203401 (2004).
  11. B. J. Morgan and P. A. Madden, Nano Lett. 4, 1581 (2004).
  12. B. J. Morgan and P. A. Madden, Phys. Chem. Chem. Phys. 8, 3304 (2006).
  13. A. J. Kulkarni, M. Zhou, K. Sarasamak, and S. Limpijumnong, Phys. Rev. Lett. 97, 105502 (2006).
  14. N. J. Lee, R. K. Kalia, A. Nakano, and P. Vashishta, Appl. Phys. Lett. 89, 093101 (2006).
  15. M. Wilson and P. A. Madden, J. Phys.: Condens. Matter 14, 4629 (2002).
  16. F. Shimojo, S. Kodiyalam, I. Ebbsjö, R. K. Kalia, A. Nakano, and P. Vashishta, Phys. Rev. B 70, 184111 (2004).
  17. D. Zahn, Y. Grin, and S. Leoni, Phys. Rev. B 72, 064110 (2005).
  18. S. E. Baltazar, A. H. Romero, J. K. Rodríguez-López, H. Terrones, and R. Martoňák, Comput. Mater. Sci. 37, 526 (2006).
  19. M. Grünwald and C. Dellago, Mol. Phys. 104, 3709 (2006).
  20. C. Dellago, P. G. Bolhuis, and P. L. Geissler, Adv. Chem. Phys. 123, 1 (2002).
  21. C. Dellago, P. G. Bolhuis, F. S. Csajka, and D. Chandler, J. Chem. Phys. 108, 1964 (1998).
  22. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, New York, 2002).
  23. A. Malevanets and R. Kapral, J. Chem. Phys. 112, 7260 (2000).
  24. C. W. Gardiner, Handbook of Stochastic Methods: For Physics, Chemistry and the Natural Sciences (Springer, Berlin, 2004).
  25. C. Dellago and P. G. Bolhuis, Mol. Simul. 30, 795 (2004).
  26. H. Sowa, Solid State Sci. 7, 1384 (2005).
  27. B. J. Morgan and P. A. Madden, J. Phys. Chem. C. 111, 6724 (2007).
  28. E. Rabani, J. Chem. Phys. 116, 258 (2002).

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