Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture

Europhysics Letters

Volumn 44, Issue 6, 1998, Pages 783-787

  Abraham, F F ^a   Broughton, J Q ^b   Bernstein, N ^c   Kaxiras, E ^c  

^a IBM ALMADEN RESEARCH CENTER   (United States)

^b NAVAL RESEARCH LABORATORY   (United States)

^c HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0032534356     PISSN: 02955075     EISSN: None     Source Type: Journal    
DOI: 10.1209/epl/i1998-00536-9     Document Type: Article

References (15)

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9. BERNSTEIN N. and KAXIRAS E., Phys. Rev. B, 56 (1997) 10488.
10. A very recent study describing a method for interfacing the continuum and the atomistic regimes is RAFII-TABAR H., HUA L. and CROSS M., J. Phys. Condens. Matter, 10 (1998) 2375. A non-dynamical formalism bringing atomic information into the continuum mechanics of deformation is described by SHENOY V., MILLER R. and PHILLIPS R., Phys. Rev. Lett., 80 (1998) 742. A review of the issues involved in coupling quantum-mechanical systems to classical force fields is given by DEVRIES A. H., VANDUIJNEN P. T., JUFFER A. H., RULLMANN J. A. C., DICKMAN J. P., MERENGA H. and . THOLE B. T., J. Comp. Chem., 18 (1995) 37. We are unaware of any study coupling all three regimes either concurrently or dynamically. A more complete discussion of various published schemes will be provided in ref. [9].
11. A very recent study describing a method for interfacing the continuum and the atomistic regimes is RAFII-TABAR H., HUA L. and CROSS M., J. Phys. Condens. Matter, 10 (1998) 2375. A non-dynamical formalism bringing atomic information into the continuum mechanics of deformation is described by SHENOY V., MILLER R. and PHILLIPS R., Phys. Rev. Lett., 80 (1998) 742. A review of the issues involved in coupling quantum-mechanical systems to classical force fields is given by DEVRIES A. H., VANDUIJNEN P. T., JUFFER A. H., RULLMANN J. A. C., DICKMAN J. P., MERENGA H. and . THOLE B. T., J. Comp. Chem., 18 (1995) 37. We are unaware of any study coupling all three regimes either concurrently or dynamically. A more complete discussion of various published schemes will be provided in ref. [9].
12. A very recent study describing a method for interfacing the continuum and the atomistic regimes is RAFII-TABAR H., HUA L. and CROSS M., J. Phys. Condens. Matter, 10 (1998) 2375. A non-dynamical formalism bringing atomic information into the continuum mechanics of deformation is described by SHENOY V., MILLER R. and PHILLIPS R., Phys. Rev. Lett., 80 (1998) 742. A review of the issues involved in coupling quantum-mechanical systems to classical force fields is given by DEVRIES A. H., VANDUIJNEN P. T., JUFFER A. H., RULLMANN J. A. C., DICKMAN J. P., MERENGA H. and . THOLE B. T., J. Comp. Chem., 18 (1995) 37. We are unaware of any study coupling all three regimes either concurrently or dynamically. A more complete discussion of various published schemes will be provided in ref. [9].
13. BROUGHTON J. Q., BERNSTEIN N., KAXIRAS E. and ABRAHAM F. F., in preparation.
14. For small deformations, overall consistency was ensured by making sure that the linear elastic constants in all three regions are the same. We also found from calculation that the elastic modulus of silicon using the empirical SW potential is almost identical to the prediction of TB for strains up to the mechanical stability limit of the bulk solid [9].
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