About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
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Materials Design Approaches and Experiences V
|
Presentation Title |
On the Use of Multiscale Modeling Strategies to Design Precipitation-hardened Al Alloys |
Author(s) |
Sha Liu, Ioannis Papadimitriou, Bárbara Bellón, Hong Liu, Gustavo Esteban-Manzanares, Rodrigo Santos-Güemes, Javier Llorca |
On-Site Speaker (Planned) |
Javier Llorca |
Abstract Scope |
Design of precipitation hardened Al-Cu alloys is carried out by means of multiscale modelling strategies based on three different types of simulation cascades. The first one includes the determination of the Al-rich part of the Al-Cu phase diagram from first principles calculations and cluster expansion. The second multiscale strategy is aimed at predicting the homogeneous and heterogeneous nucleation and growth of precipitates during high temperature ageing from the Al-Cu phase diagram and first-principles calculations. Precipitate nucleation is estimated from classical nucleation theory while precipitate growth is determined using the phase-field model. Finally, molecular dynamics simulations in combination with the transition state theory is used to determine the strengthening of small precipitates while discrete dislocation dynamics is used to examine the interaction of dislocations with large precipitate. The simulation results are validated by comparison with experiments, showing the potential of the multiscale modelling approaches yo design Al alloys |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |