Accelerating the molecular time steps for nanomechanical simulations: Hybrid Monte Carlo method

Journal of Applied Physics

Volumn 101, Issue 10, 2007, Pages

  Tomar, Vikas ^a  

^a University of Notre Dame   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC LEVEL VIBRATIONS; HYBRID MONTE CARLO (HMC); MOLECULAR DYNAMICS SIMULATIONS; NANOMECHANICAL SIMULATIONS;

ACCELERATION; COMPUTATIONAL MECHANICS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NANOWIRES;

NANOCRYSTALLINE MATERIALS;

EID: 34249897514     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2733746     Document Type: Article

References (45)

1. H. Van Swygenhoven, A. Caro, and D. Farkas, Mater. Sci. Eng., A 309-310, 440 (2001).
2. P. M. Derlet, H. Van Swygenhoven, and A. Hasnaoui, Philos. Mag. 1478-6435 10.1080/14786430310001599397 83, 3569 (2003).
3. K. S. Kumar, H. Van Swygenhoven, and S. Suresh, Acta Mater. 1359-6454 10.1016/j.actamat.2003.08.032 51, 5743 (2003).
4. H. S. Park, K. Gall, and J. A. Zimmerman, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.95.255504 95, 255504 (2005).
5. W. Liang and M. Zhou, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.115409 73, 115409 (2006).
6. V. Yamakov, D. Wolf, S. R. Phillpot, and H. Gleiter, Acta Mater. 1359-6454 10.1016/S1359-6454(02)00318-X 50, 5005 (2002).
7. X. Z. Liao, F. Zhou, E. J. Lavernia, D. W. He, and Y. T. Zhua, Appl. Phys. Lett. 0003-6951 10.1063/1.1633975 83, 5062 (2003).
8. H. Van Swygenhoven and J. R. Weertman, Mater. Today 1369-7021 10.1016/S1369-7021(03)00922-2 9, 24 (2006).
9. A. F. Voter, F. Montalenti, and T. C. Germann, Annu. Rev. Mater. Res. 1531-7331 10.1146/annurev.matsci.32.112601.141541 32, 321 (2002).
10. B. Mehlig, D. W. Heerman, and B. M. Forrest, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45.679 45, 679 (1992).
11. S. Duane, A. D. Kennedy, B. J. Pendleton, and D. Roweth, Phys. Lett. B 0370-2693 10.1016/0370-2693(87)91197-X 195, 216 (1987).
12. D. E. Spearot, K. I. Jacob, and D. L. McDowell, Acta Mater. 1359-6454 10.1016/j.actamat.2005.04.012 53, 3579 (2005).
13. V. Tomar and M. Zhou, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.174116 73, 174116 (2006).
14. Y. Mishin, D. Farkas, M. J. Mehl, and D. A. Papaconstantopoulos, Phys. Rev. B 0163-1829 10.1103/PhysRevB.59.3393 59, 3393 (1999).
15. Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A. F. Voter, and J. D. Kress, Phys. Rev. B 0163-1829 10.1103/PhysRevB.63.224106 63, 224106 (2001).
16. A. Brass, B. J. Pendleton, Y. Chen, and B. Robson, Biopolymers 0006-3525 10.1002/bip.360330815 33, 1307 (1993).
17. B. J. Berne and J. E. Straub, Curr. Opin. Struct. Biol. 0959-440X 10.1016/S0959-440X(97)80023-1 7, 181 (1997).
18. M. E. Clamp, P. G. Baker, C. J. Stirling, and A. Brass, J. Comput. Chem. 0192-8651 10.1002/jcc.540150805 15, 838 (1994).
19. M. M. Clark, L. M. Raff, and H. L. Scott, Comput. Phys. 0894-1866 10.1063/1.168583 10, 584 (1996).
20. B. M. Forrest and U. W. Suter, Mol. Phys. 0026-8976 10.1080/ 00268979400100304 82, 393 (1994).
21. J. A. Izaguirre and S. S. Hampton, J. Comput. Phys. 200, 581 (2004). 0021-9991
22. S. Melchionna, G. Ciccotti, and B. L. Holian, Mol. Phys. 0026-8976 10.1080/00268979300100371 78, 533 (1993).
23. G. J. Martyna, D. J. Tobias, and M. L. Klein, J. Chem. Phys. 0021-9606 10.1063/1.467468 101, 4177 (1994).
24. S. Melchionna, G. Ciccotti, and B. L. Holian, J. Chem. Phys. 0021-9606 10.1063/1.471879 105, 346 (1996).
25. V. Tomar and M. Zhou, Appl. Phys. Lett. 0003-6951 10.1063/1.2210797 88, 233107 (2006).
26. V. Tomar and M. Zhou, J. Mech. Phys. Solids 55, 1053 (2007). 0022-5096
27. W. Smith, C. W. Yong, and P. M. Rodger, Mol. Simul. 0892-7022 10.1080/08927020290018769 28, 385 (2002).
28. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
29. J. Diao, K. Gall, and P. Dunn, Nano Lett. 1530-6984 10.1021/nl0489992 4, 1863 (2004).
30. H. Gleiter, Acta Mater. 1359-6454 10.1016/S1359-6454(99)00285-2 48, 1 (2000).
31. P. Keblinski, D. Wolf, and H. Gleiter, Interface Sci. 0927-7056 10.1023/A:1008664218857 6, 205 (1998).
32. G. F. Voronoi, J. Reine Angew. Math. 133, 97 (1908).
33. D. Chen, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(94)00072-K 3, 327 (1995).
34. J. Schiøtz, T. Vegge, F. D. Di Tolla, and K. W. Jacobsen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.60.11971 60, 11971 (1999).
35. D. Gross and M. Li, Appl. Phys. Lett. 0003-6951 10.1063/1.1432448 80, 746 (2002).
36. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graph. 14, 33 (1996). 0263-7855
37. C. L. Kelchner, S. J. Plimpton, and J. C. Hamilton, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.11085 58, 11085 (1998).
38. J. D. Honeycutt and H. C. Anderson, J. Phys. Chem. 0022-3654 10.1021/j100303a014 91, 4950 (1987).
39. J. A. Zimmerman, C. L. Kelchner, P. A. Klein, J. C. Hamilton, and S. M. Foiles, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.87.165507 87, 165507 (2001).
40. O. Rodríguez de la Fuente, J. A. Zimmerman, M. A. González, and J. Figuera, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.88.036101 88, 036101 (2002).
41. H. Van Swygenhoven and A. Caro, Appl. Phys. Lett. 0003-6951 10.1063/1.119785 71, 1652 (1997).
42. M. Zhou, Proc. R. Soc. London, Ser. A 0950-1207 10.1098/rspa.2003.1127 459, 2347 (2003).
43. M. Zhou and D. L. McDowell, Philos. Mag. A 82, 2547 (2002). 0141-8610
44. W. Liang and M. Zhou, J. Mech. Eng. Sci. 218 (C), 599 (2004).
45. H. Van Swygenhoven and A. Caro, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.11246 58, 11246 (1998).