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  4. Toward a 3D coupled atomistic and discrete dislocation dynamics simulation: dislocation core structures and Peierls stresses with several character angles in FCC aluminum
 
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Toward a 3D coupled atomistic and discrete dislocation dynamics simulation: dislocation core structures and Peierls stresses with several character angles in FCC aluminum

Cho, Jaehyun  
•
Junge, Till  
•
Molinari, Jean-François  
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2015
Advanced Modeling and Simulation in Engineering Sciences

We present a robust method to obtain the displacement field of a dislocation core, which is one of the building blocks for the development of a direct multiscale method coupling an atomistic domain to a discrete dislocation dynamics engine in 3D (e.g. CADD3D). The core structure is achieved by modeling of a straight dislocation with an arbitrary mixed angle using atomistic simulation. In order to validate the obtained atomistic core structures, a variational Peierls-Nabarro method is extended to include arbitrary characters. Both methods show comparable dislocation core structures for all studied angles. We provide also the Peierls stress for a wide range of character angles. The obtained displacement fields for the dislocation cores were fully validated. These can consequently be employed to construct the described CADD3D coupling scheme.

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s40323-015-0028-6.pdf

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Publisher's Version

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http://purl.org/coar/version/c_970fb48d4fbd8a85

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openaccess

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CC BY

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2.36 MB

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Adobe PDF

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63072e734f69ef2f7eb8c8875f137eb2

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