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Bridging Atomistic/Continuum Scales in Solids with Moving Dislocations |
| TANG Shao-Qiang1;LIU Wing K.2;KARPOV Eduard G.3;HOU Thomas Y.4 |
| 1LTCS, Department of Mechanics and Aerospace Engineering, Peking University, Beijing 100871
2Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208, USA
3Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208, USA
4Applied and Computational Mathematics, California Institute of Technology, Pasadena, CA 91125, USA |
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| Cite this article: |
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TANG Shao-Qiang, LIU Wing K., KARPOV Eduard G. et al 2007 Chin. Phys. Lett. 24 161-164 |
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Abstract We propose a multiscale method for simulating solids with moving dislocations. Away from atomistic ubdomains where the atomistic dynamics are fully resolved, a dislocation is represented by a localized jump profile, superposed on a defect-free field. We assign a thin relay zone around an atomistic subdomain to detect the dislocation profile and its propagation speed at a selected relay time. The detection technique utilizes a lattice time history integral treatment. After the relay, an atomistic computation is performed only for the defect-free field. The method allows one to effectively absorb the fine scale fluctuations and the dynamic dislocations at the interface between the atomistic and continuum domains. In the surrounding region, a coarse grid computation is adequate.
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| Keywords:
61.72.Bb
02.70.Ns
61.50.Ah
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Published: 01 January 2007
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| PACS: |
61.72.Bb
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(Theories and models of crystal defects)
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02.70.Ns
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(Molecular dynamics and particle methods)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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