JOM

, Volume 66, Issue 3, pp 399–407 | Cite as

Computational Analysis Methods in Atomistic Modeling of Crystals

Article

Abstract

This article discusses computational analysis methods typically used in atomistic modeling of crystalline materials and highlights recent developments that can provide better insights into processes at the atomic scale. Topics include the classification of local atomic structures, the transition from atomistics to mesoscale and continuum-scale descriptions, and the automated identification of dislocations in atomistic simulation data.

References

  1. 1.
    A.S. Keys, C.R. Iacovella, and S.C. Glotzer, J. Comp. Phys. 230, 6438 (2011).CrossRefMATHGoogle Scholar
  2. 2.
    C.L. Phillips and G.A. Voth, Soft Matter 9, 8552 (2013).CrossRefGoogle Scholar
  3. 3.
    A. Stukowski and K. Albe, Model. Simul. Mater. Sci. 18, 085001 (2010).CrossRefGoogle Scholar
  4. 4.
    A. Stukowski, V.V. Bulatov, and A. Arsenlis, Model. Simul. Mater. Sci. 20, 085007 (2012).CrossRefGoogle Scholar
  5. 5.
    A. Stukowski, Model. Simul. Mater. Sci. 20, 045021 (2012).CrossRefGoogle Scholar
  6. 6.
    J.D. Honeycutt and H.C. Andersen, J. Phys. Chem. 91, 4950 (1987).CrossRefGoogle Scholar
  7. 7.
    G.J. Ackland and A.P. Jones, Phys. Rev. B 73, 054104 (2006).CrossRefGoogle Scholar
  8. 8.
    C.L. Kelchner, S.J. Plimpton, and J.C. Hamilton, Phys. Rev. B 58, 11085 (1998).CrossRefGoogle Scholar
  9. 9.
    T. Schablitzki, J. Rogal, and R. Drautz, Model. Simul. Mater. Sci. 21, 075008 (2013).CrossRefGoogle Scholar
  10. 10.
    J.R. Ullmann, J. ACM 23, 31 (1976).CrossRefMathSciNetGoogle Scholar
  11. 11.
    P. Erhart, J. Marian, and B. Sadigh, Phys. Rev. B 88, 024116 (2013).CrossRefGoogle Scholar
  12. 12.
    B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz, Phys. Rev. B 85, 184203 (2012).CrossRefGoogle Scholar
  13. 13.
    J.A. Zimmerman, D.J. Bammann, and H. Gao, Int. J. Solids Struct. 46, 238 (2009).CrossRefMATHGoogle Scholar
  14. 14.
    P.M. Gullett, M.F. Horstemeyer, M.I. Baskes, and H. Fang, Model. Simul. Mater. Sci. 16, 015001 (2008).CrossRefGoogle Scholar
  15. 15.
    M.F. Horstemeyer and M.I. Baskes, MRS Proc. 578, 1 (1999).CrossRefGoogle Scholar
  16. 16.
    P.H. Mott, A.S. Argon, and U.W. Suter, J. Comput. Phys. 101, 140 (1992).CrossRefMATHMathSciNetGoogle Scholar
  17. 17.
    F. Shimizu, S. Ogata, and J. Li, Mater. Trans. 48, 2923 (2007).CrossRefGoogle Scholar
  18. 18.
    G.J. Tucker, J.A. Zimmerman, and D.L. McDowell, Model. Simul. Mater. Sci. 18, 015002 (2010).CrossRefGoogle Scholar
  19. 19.
    D. Sopu, Y. Ritter, H. Gleiter, and K. Albe, Phys. Rev. B 83, 100202 (2011).CrossRefGoogle Scholar
  20. 20.
    J.A. Zimmerman, C.L. Kelchner, P.A. Klein, J.C. Hamilton, and S.M. Foiles, Phys. Rev. Lett. 87, 165507 (2001).CrossRefGoogle Scholar
  21. 21.
    G.J. Wagner, R.E. Jones, J.A. Templeton, and M.L. Parks, Comput. Method. Appl. M 197, 3351 (2008).CrossRefMATHMathSciNetGoogle Scholar
  22. 22.
    J.A. Zimmerman, E.B. Webblll, J.J. Hoyt, R.E. Jones, P.A. Klein, and D.J. Bammann, Model. Simul. Mater. Sci. 12, S319 (2004).CrossRefGoogle Scholar
  23. 23.
    A. Stukowski and A. Arsenlis, Model. Simul. Mater. Sci. 20, 035012 (2012).CrossRefGoogle Scholar
  24. 24.
    E.H. Lee, J. Appl. Mech. 36, 1 (1969).CrossRefMATHGoogle Scholar
  25. 25.
    A. Stukowski, J. Markmann, J. Weissmüller, and K. Albe, Acta Mater. 57, 1648 (2009).CrossRefGoogle Scholar
  26. 26.
    J. Schäfer, A. Stukowski, and K. Albe, J. Appl. Phys. 114, 143501 (2013).CrossRefGoogle Scholar
  27. 27.
    V.V. Bulatov and W. Cai, Computer Simulations of Dislocations (Oxford University Press, 2006).Google Scholar
  28. 28.
    F. Akasheh, Private Communication (May 2013).Google Scholar
  29. 29.
    A. Stukowski and K. Albe, Model. Simul. Mater. Sci. 18, 025016 (2010).CrossRefGoogle Scholar
  30. 30.
    F.C. Frank, Philos. Mag. Ser. 7 42, 809 (1951).MATHGoogle Scholar
  31. 31.
    M. Elsey and B. Wirth, Paper presented at the Proceedings of the 8th International Conference on Computer Vision Theory and Applications, VISAPP’13, 2013.Google Scholar
  32. 32.
    C.S. Hartley and Y. Mishin, Acta Mater. 53, 1313 (2005).CrossRefGoogle Scholar
  33. 33.
    C. Begau, J. Hua, and A. Hartmaier, J. Mech. Phys. Solids 60, 711 (2012).CrossRefGoogle Scholar
  34. 34.
    C. Begau, A. Hartmaier, E.P. George, and G.M. Pharr, Acta Mater. 59, 934 (2011).CrossRefGoogle Scholar
  35. 35.
    N. Naveen Kumar, R. Tewari, P.V. Durgaprasad, B.K. Dutta, and G.K. Dey, Comp. Mater. Sci. 77, 260 (2013).CrossRefGoogle Scholar
  36. 36.
    A. Stukowski, K. Albe, and D. Farkas, Phys. Rev. B 82, 224103 (2010).CrossRefGoogle Scholar
  37. 37.
    C.J. Ruestes, E.M. Bringa, A. Stukowski, J.F. Rodriguez Nieva, G. Bertolino, Y. Tang, and M.A. Meyers, Scripta Mater. 68, 817 (2013).CrossRefGoogle Scholar
  38. 38.
    D. Farkas, A. Caro, E. Bringa, and D. Crowson, Acta Mater. 61, 3249 (2013).CrossRefGoogle Scholar
  39. 39.
    D. Sopu, K. Albe, Y. Ritter, and H. Gleiter, Appl. Phys. Lett. 94, 191911 (2009).CrossRefGoogle Scholar
  40. 40.
    J. Löffler and J. Weissmüller, Phys. Rev. B 52, 7076 (1995).CrossRefGoogle Scholar
  41. 41.
    A. Shrake and J.A. Rupley, J. Mol. Biol. 79, 351 (1973).CrossRefGoogle Scholar
  42. 42.
    J. Erlebacher and I. McCue, Acta Mater. 60, 6146 (2012).CrossRefGoogle Scholar
  43. 43.
    H. Edelsbrunner and E.P. Mücke, ACM Trans. Graphic 13, 43 (1994).CrossRefMATHGoogle Scholar
  44. 44.
    E.B. Tadmor, M. Ortiz, and R. Phillips, Philos. Mag. A 73, 1529 (1996).CrossRefGoogle Scholar
  45. 45.
    T. Junge, J.-F. Molinari, W.A. Curtin, and J. Song (Paper presented at the IV European Conference on Computational Mechanics, Paris, France, 16–21 May 2010).Google Scholar
  46. 46.
    L.E. Shilkrot, R.E. Miller, and W.A. Curtin, Phys. Rev. Lett. 89, 025501 (2002).CrossRefGoogle Scholar
  47. 47.
    A. Stukowski, Model. Simul. Mater. Sci. 18, 015012 (2010).CrossRefGoogle Scholar

Copyright information

© The Minerals, Metals & Materials Society 2013

Authors and Affiliations

  1. 1.Fachgebiet Materialmodellierung, Institut für MaterialwissenschaftTechnische Universität DarmstadtDarmstadtGermany

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