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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Algorithms Development in Materials Science and Engineering
Presentation Title A concurrent atomistic-continuum method for coupled dislocation-fracture simulations
Author(s) Boyang Gu, Adrian Diaz, Yang Li, Youping Chen
On-Site Speaker (Planned) Boyang Gu
Abstract Scope The concurrent atomistic–continuum (CAC) method has been successfully applied to simulations of dislocation dynamics and fracture in crystalline materials. However, existing finite-element discretizations are generally limited to representing either crystallographic slip planes or cleavage planes. This work introduces a six-node prism-element discretization that simultaneously aligns finite-element boundaries with both slip and cleavage planes, enabling coupled evolution and interaction of dislocations and cracks. The proposed discretization is verified against molecular dynamics through nanoscale benchmark simulations. Its capability is further demonstrated by capturing the influence of constraint conditions on the competition between crack-tip blunting and crack propagation, reproducing the experimentally observed size-dependent brittle-to-ductile transition in Si micropillars, and verifying the classical Cottrell theory of dislocation pile-up-induced crack initiation. These results demonstrate that the proposed prism-element discretization extends the capability of the CAC method for coupled dislocation–fracture simulations.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation,

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