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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Algorithms to Simulate the Structure and Mobility of Nanoscale Dislocation Shear Loops via Atomistic Simulations
Author(s) Khanh Dang, Laurent Capolungo, Douglas E. Spearot
On-Site Speaker (Planned) Khanh Dang
Abstract Scope An atomistic simulation algorithm is developed to study the mechanical properties and mobility of nanoscale dislocation shear loops in Al at equilibrium and finite temperature. First, dislocation loops with different starting sizes and shapes are created via superposition of elemental triangular dislocation displacement fields in the presence of an externally imposed shear stress. A bisection method is utilized to determine systematically the resolved shear stress necessary for equilibrium at 0 K and expansion at finite temperature. This approach allows for a correlation between temperature, dislocation loop size, and the resolved shear stress for equilibrium. Second, mobility of dislocation shear loops under an imposed shear stress is investigated. Combined, static and finite temperature atomistic calculations provide essential data, such as the temperature dependence of the friction stress and the character dependence of the core mobility, to parameterize discrete dislocation dynamics simulations.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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