| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Environmentally Assisted Cracking: Theory and Practice
|
| Presentation Title |
Environmental Fracture of Alpha-brass in a Multi-scale QM/MM Approach |
| Author(s) |
Antoine Clement, Thierry Auger |
| On-Site Speaker (Planned) |
Antoine Clement |
| Abstract Scope |
The environmental fracture of solid solution alpha-brass in the 0-40% zinc concentration range is of generic interest. An EAM (Embedded Atom Method) potential was developed for these alloys (cfc configuration) to simulate fracture at the atomic scale within the QM/MM (Quantum Mechanics/Molecular Mechanics) framework. It was fit to physical quantities calculated within a DFT-GGA approximation (Elastic constants, lattice parameter, cohesive energy among others for copper, zinc and the D023 Cu3Zn ordered alloy). This strategy ensures good continuity at the boundary within the QM/MM approach. The bulk physical properties predictions of this new binary alpha-brass alloy potential will be presented targeting mechanical behaviour (elastic anisotropy, phonon spectrum, stacking fault, solid solution hardening, ...). Preliminary results of a QM/MM modeling (using EAM/DFT-GGA) of the effect of the chemistry at the crack tip on the brittle or ductile response will be presented as a modelling framework for liquid metal embrittlement of alpha-brass alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Environmental Effects, Copper / Nickel / Cobalt |