Fixing Interatomic Potentials using Multiscale Modeling: Ad Hoc Schemes for Coupling Atomic and Continuum Simulations

Multiscale Simulation Methods for Nanomaterials

Volumn , Issue , 2007, Pages 141-155

  Padgett, Clifford W ^a   Schall, J David ^b   Crill, J Wesley ^a   Brenner, Donald W ^a  

^a North Carolina State University   (United States)

^b UNITED STATES NAVAL ACADEMY   (United States)

Author keywords

Continuum rate and discrete particle dynamics simulations; Molecular dynamics simulation; Standard embedded atom method potential

Indexed keywords

EID: 84889833217     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470191675.ch8     Document Type: Chapter

References (34)

1. Tully, J. C.; Gilmer, G. H.; Shigard, M. Molecular dynamics of surface diffusion: I. The motion of adatoms and clusters, J. Chem. Phys., 1979, 71: 1630.
2. Hoover, W. G. Molecular dynamics, in Lectures Notes in Physics, Vol. 258, Springer-Verlag, Berlin, 1986.
3. Nosé, S. A unified formulation of the constant temperature molecular dynamics methods, J. Chem. Phys., 1984, 81: 511.
4. Kopelevich, D. I.; Panagiotopoulos, A. Z.; Kevrekidis, I. G. J. Chem. Phys., 2005, 122: 044907.
5. Abraham, F. F., et al. Spanning the length scales in dynamic simulation, Comput. Phys., 1998, 12: 538.
6. Broughton, J. Q. Concurrent coupling of length scales: methodology and application, Phys. Rev. B, 1999, 60: 2391.
7. Tadmor, E.; Ortiz, M.; and Phillips, R. Quasicontinuum analysis of defects in solids, Philos. Mag. A, 1996, 73: 1529.
8. Wagner, G. J.; Liu, W. K. Coupling of atomistic and continuum simulations using a bridging scale decomposition approach, J. Comput. Phys., 2003, 190: 249.
9. Voter, A. F.; Montalenti, F.; Germann, T. C. Extending the time scale in atomistic simulation of materials, Annu. Rev. Mater. Res., 2002, 32: 321.
10. Laio, A.; Parrinello, M. Escaping free-energy minima, Proc. Natl. Acad. Sci. USA, 2002, 99: 12562.
11. Daw, M. S. Embedded-atom Method: derivation and application to impurities, surface and other defects in metals, Phys. Rev. B, 1984, 29: 6443.
12. Foiles, S. M., Embedded-atom and related methods for modeling metallic systems, Matter. Res. Soc. Bull. 1996, 21: 24.
13. Ivanov, D. S.; Zhigilei, L. V. Combined atomistic-continuum modeling of short-pulse laser melting and disintegration of metal films, Phys. Rev. B, 2003, 68: 64114.
14. Ivanov, D. S.; Zhigilei, L. V. Effect of pressure relaxation on the mechanisms of short-pulse laser melting, Phys. Rev. Lett., 2003, 91: 105701.
15. Schall, J. D.; Padgett, C. W.; Brenner, D. W. Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations, Mol. Sim., 2005, 31: 283.
16. Padgett, C. W. Brenner, D. W. A continuum-atomistic method for incorporating joule heating into classical molecular dynamics simulations, Mol. Sim., 2005, 31: 749.
17. Rous, P. J. Driving force for adatom electromigration within mixed CuAl overlayers on Al(111), J. Appl. Phys., 2001, 89: 4809.
18. Rous, P. J. Electromigration wind force at stepped Al surfaces, Phys. Rev. B, 1999, 59: 7719.
19. Horsfield, A. P., et al. Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics, J. Phys. Condens. Matter, 2004, 16: 3609.
20. Todorov, T. N. Local heating in ballistic atomic-scale contacts, Phil of. Mag. B, 1998, 77: 965.
21. Hoekstra, J., et al. Electromigration of vacancies in copper, Phys. Rev. B, 2000, 62:8568.
22. Todorov, T. N. Time dependent tight binding theory, J. Phys. Condens. Matter, 2001, 13: 10125.
23. Montgomery, M. J.; Todorov, T. N.; Sutton, A. P. Power dissipation in nanoscale conductors, J. Phys. Condens. Matter, 2002, 14: 5377.
24. Brandbyge, M., et al. Origin of current-induced forces in an atomic gold wire: a first-principles study, Phys. Rev. B, 2003, 67: 193104.
25. Chen, Y. C.; Zwolak, M.; Di Ventra, M. Local heating in nanoscale conductors, Nano Lett., 2003, 3: 1691.
26. Horsfield, A. P.; Bowler, D. R.; and Fisher, A. J. Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires, J. Phys. Condens. Matter, 2004, 16: L65.
27. Kip, A. F. Fundamentals of Electricity and Magnetism, McGraw-Hill, New York, 1969.
28. Landman, U., et al. Atomistic mechanisms and dynamics of adhesion, nanoindentation and fracture, Science, 1990, 248: 454.
29. daSilva, E. Z.; da Silva, A. J. R.; Fazzio, A. How do gold nanowires break? Phys. Rev. Lett., 2001, 87: 256102.
30. Diao, J. K.; Gall, K.; Dunn, M. L. Yield strength in asymmetry in metal nanowires, Nano Lett. 2004, 4: 1863.
31. Hakkinen, H., et al. Nanowire gold chains: formation mechanisms and conductance, J. Phys. Chem. B, 2000, 104: 9063.
32. Chang, J. P.; Cai, W.; Bulatov, V. V.; Yip, S. Molecular dynamics simulations of motion of edge and screw dislocations in a metal, Comp. Mater. Sci., 2002, 23: 111.
33. Groot, R. D.; Warren, P. B. Bridging the gap between atomistic and mesoscopic simulation, J. Chem. Phys., 1997, 107: 4423.
34. Zhigilei, L.V.; Kodali, P. B. S.; Garrison, B. J. Molecular dynamics model for laser ablation and desorption of organic solids, J. Phys. Chem. B, 1997, 101: 2028.