The properties of lightweight materials can be improved through doping. In this study, atomistic simulations are used to study the deformation mechanisms of grain boundaries in nanocrystalline aluminum (Al) alloys and investigate the effect of dopants on their properties. Hybrid Monte Carlo and molecular dynamic simulations were used to achieve both mechanical and chemical equilibrium in nanocrystalline materials. The simulation results of tensile testing show an improved strength through doping 5 at.% magnesium (Mg) into nanocrystalline Al. The results of atomic structures clearly reveal the multiple strengthening mechanisms related to doping in Al-Mg alloys. Atomistic simulations have also been used to study the grain boundary (GB) migration in pure Al and Mg-doped Al binary alloys. The results of shearing simulations indicate that the effect of dopants on the GB migration depends on the character of the GB. Negligible influence is found on the migration of the coherent ‚àë3 GB and only a slight change was found in its strength due to the doping. For the other GBs considered in our study, GB migration was pinned by dopants at the GBs, which results in a strengthening effect. 

Studying the Effect of Dopants on Grain Boundary Deformation in Lightweight Materials with Atomistic Simulations

The Virtual Technical Meeting of the Society of Engineering Science 2020 is the first fully virtual meeting of the SES community to envision and connect during the hiatus created by Covid-19, providing a platform for the exchange of ideas, and to showcase the latest research in the field of engineering science.

[Visit the Programme](https://drive.google.com/file/d/1BoCPBzrr1IQFANuzQI8a-paXCJoOcCkB/view?usp=sharing) | [Visit the Prerecorded Video/Poster List](https://drive.google.com/file/d/1XHLeEXJxEFjCSsNScuLDfMwy1X7oy7oJ/view?usp=sharing) | [View the Session Grid](https://drive.google.com/file/d/1VeDOC-Ev5m_ymYjXnjaXSZHR3_DARiLt/view?usp=sharing)