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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Computational and Modeling Challenges in Metals and Alloys for Extreme Environments
Presentation Title Molecular Dynamics Modeling of the Influence of Magnesium Dopants on Grain Boundary Stabilization in Nanocrystalline Aluminum
Author(s) Wenye Ye, Leslie T Mushongera
On-Site Speaker (Planned) Wenye Ye
Abstract Scope Nanocrystalline materials show exceptional mechanical properties relative to their coarse-grained counterparts. However, due a large volume fraction of grain boundaries in nanocrystalline materials, their properties are significantly influenced by this amorphous grain boundary phase. Consequently, they suffer from low stability and ductility in applications. The addition of dopants offers a singular approach to stabilize grain boundaries in nanocrystalline materials. To this end, integrated Monte Carlo and molecular dynamic simulations were done to elucidate the efficacy of magnesium dopants to stabilize the grain boundaries in nanocrystalline aluminum. The atomistic simulations show that magnesium atoms tend to segregate to grain boundaries which minimizes their energy. Nanocrystalline aluminum samples with different dopant contents were tested under tensile and compressive loads at room temperature. The results show that magnesium at grain boundaries reduce grain coarsening in addition to preventing failure in this region. Mechanical properties from these samples were also compared.
Proceedings Inclusion? Planned:

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Thermo-mechanical Model of the Dynamics of Dislocation Fields in Transient Heterogeneous Temperature Fields
Investigation of Role of Interface Microstructure on the Shock Compression and Spall Failure Behavior of Nanoscale Cu/Ta Multiphase Metallic Materials
Lattice Orientation Effect on Intragranular Void Growth in Single- and Poly-crystalline Metals
Mesoscale Modeling of Deformation Behavior of Fe-based Microstructures at High Strain Rates and under Shock Loading Conditions
Modeling of Laser Interactions with BCC Metals Using a Hybrid Atomistic-continuum Approach
Molecular Dynamics Modeling of the Influence of Magnesium Dopants on Grain Boundary Stabilization in Nanocrystalline Aluminum
Multi-scale Simulations of Crystallographic Facet-orientation Dependent Corrosion Behavior in Metallic Alloys
The Microscopic Structure of a Heavily Irradiated Metal
The Role of Precipitates on the Microstructure-sensitive Creep Response of 347H Steel via Crystal Plasticity Simulations
Understanding Interface Properties Through Dislocation Dynamics Simulations in Metallic Nanolaminates

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