Feature activated molecular dynamics: Parallelization and application to systems with globally varying mechanical fields

Journal of Computer-Aided Materials Design

Volumn 12, Issue 1, 2005, Pages 17-34

  Prasad, Manish ^a   Sinno, Talid ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Cavitation; Crystalline silicon; Message passing interface; Molecular dynamics; Multiresolution methods; Parallel computing; Point defect aggregation; Voids

Indexed keywords

COMPUTER ARCHITECTURE; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; PARALLEL PROCESSING SYSTEMS; SILICON; STRESS ANALYSIS;

MESSAGE-PASSING INTERFACE; MULTIRESOLUTION METHODS; POINT DEFECT AGGREGATION; VOIDS;

MOLECULAR DYNAMICS;

EID: 24344458183     PISSN: 09281045     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10820-005-0697-4     Document Type: Article

References (35)

1. Prasad, M. and Sinno, T., J. Chem. Phys., 121 (2004) 8699.
2. Prasad, M. and Sinno, T., Appl. Phys. Lett., 80 (2002) 1951.
3. Nakamura, K. Saishuoji, T., Kubota, T. and Tanimura, T., Mat. Sci. Eng., B, 36 (1996) 22.
4. Blackstock, J.J. and Ackland, G.J., Philos. Mag. A., 81 (2001) 2127.
5. Prasad, M. and Sinno, T., Phys. Rev. B, 68 (2003) 045206.
6. Prasad, M. and Sinno, T., Phys. Rev. B, 68 (2003) 045207.
7. Fichthorn, K.A. and Weinberg, W.H., J. Chem. Phys., 95 (1991) 1090.
8. LaMagna, A. and Coffa, S., Comput. Mat. Sci., 17 (2000) 21.
9. Jaraiz, M., Pelaz, L., Rubio, E., Barbolla, J., Gilmer, G.H., Eaglesham, D.J., Gossmann, H.-J. and Poate, J.M., Mater. Res. Soc. Proc., 568 (1998) 43.
10. Battaile, C.C., Srolovitz, D.J. and Butler, J.E., J. Appl. Phys., 82 (1997) 6293.
11. Voter, A.F., J. Chem. Phys., 106 (1997) 4665.
12. Voter, A.F., Phys. Rev. Lett., 78 (1997) 3908.
13. Sørensen, M.R. and Voter, A.F., J. Chem. Phys., 112 (2000) 9599.
14. Tabmor, E.B., Ortiz, M. and Phillips, R., Philos. Mag. A, 73 (1996) 1529.
15. Broughton, J.Q., Abraham, F.F., Bernstein, N. and Kaxiras, E., Phys. Rev. B, 60 (1999) 2391.
16. Rudd, R.E. and Broughton, J.Q., Phys. Stat. Sol. B, 217 (2000) 251.
17. Prasad, M., Ph.D. Thesis, University of Pennsylvania (2004).
18. Plimpton, S., J. Comp. Phys., 117 (1995) 1.
19. Heffelfinger, G.S., Comput. Phys. Commun., 128 (2000) 219.
20. Stillinger, F.H., J. Chem. Phys., 38 (1963) 1486.
21. Allen, M.P. and Tildesley, D.J., Computer Simulations of Liquids, Clarendon Press, Oxford, UK, 1987.
22. Frenkel, D., and Smit, B., Understanding Molecular Simulation, Academic Press, San Diego, USA, 1996.
23. Bazant, M.Z., Kaxiras, E. and Justo, IF, Phys. Rev. B, 56 (1997) 8542.
24. Justo, J.F., Bazant, M.Z., Kaxiras, E., Bulatov, V.V. and Yip, S., Phys. Rev. B, 58 (1998) 2359.
25. Tersoff, J., Phys. Rev. B 37 (1988) 6991;
26. Tersoff, J., Phys. Rev. B 38 (1988) 9902.
27. Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A. and Haak, J.R., J. Chem. Phys., 81 (1984) 3684.
28. Caturla, M.J., Diaz de la Rubia, T. and Gilmer, G.H., Nucl. Instr. Meth. Phys. Res. B, 106 (1995) 1.
29. Kapur, S.S., Prasad, M. and Sinno, T., Phys. Rev. B, 69 (2004) 155214.
30. Hung, C.-Y., Marshall, A.F., Kim, D.-K., Nix, WD., Harris Jr., J.S. and Kiehl, R.A., J. Nano-particle Res., 1 (1999) 329.
31. Davision, L., Grady D.E. and Shahinpoor, M. (Eds.), High-Pressure Shock Compression of Solids: Dynamic Fracture and Fragmentation, Springer-Verlag, New York, USA, 1986.
32. Marian, J., Knap, J. and Ortiz, M., Phys. Rev. Lett., 93 (2004) 165503.
33. Rudd, R.E. and Belak, IF, Comput. Mater. Sci., 24 (2002) 148.
34. Belak, J., J. Comput.-Aided Mater., 5 (1998) 193.
35. Khantha, M., Pope, D.P. and Vitek, V., Phys. Rev. Lett. 73 (1994) 684.