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Multiscale Modeling of Defectsin Semiconductors:A Novel Molecular-Dynamics Scheme

  • Gábor Csányi
  • Gianpietro Moras
  • James R. Kermode
  • Michael C. Payne
  • Alison Mainwood
  • Alessandro De Vita
Chapter
Part of the Topics in Applied Physics book series (TAP, volume 104)

Abstract

Now that the modeling of simple semiconductor systems has become reliable, accurate and routine, attention is focusing on larger scale, more complex simulations. Many of these necessarily involve multiscale aspects and can only be tackled by addressing the different length scales simultaneously. We discuss some of the types of problems that require multiscale approaches. Finally we describe the LOTF (learn-on-the-fly) hybrid scheme with a series of examples to show its versatility and power.

Keywords

71.10.-w 71.17.-m 71.23.-k 71.55.-i 63.20Mt 

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References

  1. L. Pelaz, L. A. Marques, J. Barbolla: J. Appl. Phys. 96, 5947 (2004) CrossRefGoogle Scholar
  2. M. Bruzzi, et al.: Nucl. Instr. Meth. A 514, 189 (2005) CrossRefGoogle Scholar
  3. M. Huhtinen: Nucl. Instr. Meth. A 491, 194 (2002) CrossRefGoogle Scholar
  4. S. K. Estreicher: Mater. Sci. Eng. Rep. 14, 319 (1995) CrossRefGoogle Scholar
  5. A. Kerridge, A. H. Harker, A. M. Stoneham: J. Phys. Condens. Matter 16, 8743 (2004) CrossRefGoogle Scholar
  6. C. L. Muhlstein, E. A. Stach, R. O. Ritchie: Acta Mater. 50, 3579 (2002) CrossRefGoogle Scholar
  7. H. Kahn, R. Ballarini, J. J. Bellante, A. H. Heuer: Science 298, 1215 (2002) Google Scholar
  8. J. Du, W. H. Ko, D. J. Young: Sens. Actuators A 112, 116 (2004) CrossRefGoogle Scholar
  9. P. Nguyen, I. Cayrefourcq, K. K. Bourdelle, A. Bougassol, E. Guiot, N. B. Mohamed, N. Sousbie, T. Akatsu: J. Appl. Phys. 97, 083527 (2005) CrossRefGoogle Scholar
  10. J. Weber, T. Fischer, E. Hieckmann, M. Hiller, E. V. Lavrov: J. Phys.: Condens. Matter 17, S2303 (2005) CrossRefGoogle Scholar
  11. B. Lawn: Fracture of Brittle Solids (Cambridge University Press, Cambridge 1993) Google Scholar
  12. A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard: J. Phys. Chem. A 105, 9396 (2001) CrossRefGoogle Scholar
  13. S. J. Stuart, A. B. Tutein, J. A. Harrison: J. Chem. Phys. 112, 6472 (2000) CrossRefGoogle Scholar
  14. D. G. Pettifor, I. I. Oleinik, D. Nguyen-Manh, V. Vitek: Comp. Mater. Sci. 23, 33 (2002) CrossRefGoogle Scholar
  15. D. W. Brenner: phys. stat. sol. B 217, 23 (2000) CrossRefGoogle Scholar
  16. J. Molecular Structure – Theochem, Special Issue, vol. 632 (Elsevier Science BV 2003) Combined QM/MM Calculations in Chemistry and Biochemistry Google Scholar
  17. W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson: J. Chem. Phys. 76, 637 (1982) CrossRefGoogle Scholar
  18. A. De Vita, R. Car: MRS Proc. 491, 473 (1998) Google Scholar
  19. G. Cs'anyi, T. Albaret, M. C. Payne, A. De Vita: Phys. Rev. Lett. 93, 175503 (2004) CrossRefGoogle Scholar
  20. G. Cs'anyi, T. Albaret, G. Moras, M. C. Payne, A. De Vita: J. Phys. Condens. Matter 17, R691 (2005) CrossRefGoogle Scholar
  21. W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery: Numerical Recipes in C, 2 ed. (Cambridge University Press, Cambridge 1992) Google Scholar
  22. F. Stillinger, T. Weber: Phys. Rev. B 31, 5262 (1985) CrossRefGoogle Scholar
  23. I. Kwon, R. Biswas, C. Z. Wang, K. M. Ho, C. M. Soukoulis: Phys. Rev. B 49, 7242 (1994) CrossRefGoogle Scholar
  24. T. J. Lenosky, J. D. Kress, L. A. Collins, I. Kwon: Phys. Rev. B 55, 1528 (1997) CrossRefGoogle Scholar
  25. D. Quigley, M. I. J. Probert: J. Chem. Phys. 120, 11432 (2004) CrossRefGoogle Scholar
  26. V. V. Bulatov, J. F. Justo, W. Cai, S. Yip, A. S. Argon, T. Lenosky, M. de Koning, T. D. de la Rubia: Philos. Mag. A 81, 1257 (2001) CrossRefGoogle Scholar
  27. S. Goedecker, T. Deutsch, L. Billard: Phys. Rev. Lett. 88, 235501 (2002) CrossRefGoogle Scholar
  28. T. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Suhai, R. Scholz: phys. stat. sol. B 217, 41 (2000) CrossRefGoogle Scholar
  29. N. Bernstein: Europhys. Lett. 55, 52 (2001) CrossRefGoogle Scholar
  30. F. F. Abraham, J. Q. Broughton, N. Bernstein, E. Kaxiras: Comp. Phys. 12, 538 (1998) CrossRefGoogle Scholar
  31. S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, R. K. Kalia: Comp. Phys. Comm. 138, 143 (2001) CrossRefGoogle Scholar
  32. R. P'erez, P. Gumbsch: Phys. Rev. Lett. 84, 5347 (2000) CrossRefGoogle Scholar
  33. P. Gumbsch: Brittle fracture and the breaking of atomic bonds, in Materials Science for the 21st Century, vol. A (The Society of Materials Science, JSMS, Japan) pp. 50–58 Google Scholar
  34. N. Bernstein, D. W. Hess: Phys. Rev. Lett. 91, 025501 (2003) CrossRefGoogle Scholar

Authors and Affiliations

  • Gábor Csányi
    • 1
  • Gianpietro Moras
    • 2
  • James R. Kermode
    • 1
  • Michael C. Payne
    • 1
  • Alison Mainwood
    • 2
  • Alessandro De Vita
    • 2
    • 3
  1. 1.University of CambridgeCavendish LaboratoryUK
  2. 2.King’s College LondonDepartment of PhysicsLondonUK
  3. 3.DEMOCRITOS National Simulation Center and CENMAT-UTSTriesteItaly

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