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Mixed Atomistic and Continuum Models of Deformation in Solids

Tadmor, E. B. and Phillips, Rob and Ortiz, M. (1996) Mixed Atomistic and Continuum Models of Deformation in Solids. Langmuir, 12 (19). pp. 4529-4534. ISSN 0743-7463. doi:10.1021/la9508912.

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The modeling of processes involving multiple length scales is an area of pressing concern, especially in problems such as nanoidentation and crack tip dislocation activity. In these cases, there is more than one characteristic dimension with the nanometer scale arising due to the presence of extended defects such as dislocations and a second length scale at least 2 orders of magnitude larger set by the scale of the indenter or the crack tip itself. To properly model such processes, both scales must be treated explicitly, which is normally beyond the scope of conventional atomistic and continuum analyses alike. This paper describes a quasicontinuum method which seizes upon the strengths of both atomistic and continuum techniques and allows for the simultaneous treatment of multiple scales. The method is based upon a continuum formulation of the problem of interest as a boundary value problem treated within the confines of the finite element method. We part company with traditional approaches by utilizing direct atomistic calculations as the source of the constitutive input used in the finite element analysis. The method is illustrated through application to the case of the structure and energetics of single dislocations. This case is a stringent test as it represents an extreme limit for the model since dislocation core structures are primarily dictated by lattice effects. It is then shown how the method may be applied to problems of tribological concern such as nanoindentation, where it is found that dislocations are initiated beneath the indenter.

Item Type:Article
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URLURL TypeDescription
Phillips, Rob0000-0003-3082-2809
Ortiz, M.0000-0001-5877-4824
Additional Information:© 1996 American Chemical Society. Received October 17, 1995. Presented at the Workshop on Physical and Chemical Mechanisms in Tribology, Bar Harbor, ME, August 27 to September 1, 1995. We are grateful to Dave Embury, Bill Gerberich, Owen Richmond, and V. Shenoy for useful suggestions and comments. This work was supported through AFOSR Grant F49620-92-J-0129 and NSF Grant CMS-9414648.
Funding AgencyGrant Number
Air Force Office of Scientific Research (AFOSR)F49620-92-J-0129
Issue or Number:19
Record Number:CaltechAUTHORS:20160607-114810939
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Official Citation:Mixed Atomistic and Continuum Models of Deformation in Solids E. B. Tadmor, Rob Phillips, and M. Ortiz Langmuir 1996 12 (19), 4529-4534 DOI: 10.1021/la9508912
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:67730
Deposited By: George Porter
Deposited On:07 Jun 2016 22:53
Last Modified:11 Nov 2021 03:53

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