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Exploring defects in materials: new tools for atomistic modelling
New research from MARS Lecturer, Dr Maciej Buze, is creating powerful mathematical tools to better predict how materials behave at the atomic level.
Understanding how tiny imperfections, or defects, form and move within materials is crucial for improving everything from electronics to structural integrity of materials. Defects can influence a material's strength, durability, and functionality, making this research particularly relevant for industries like aerospace, manufacturing, and technology. However, studying these defects at the atomic level is challenging because the energy landscapes involved are highly complex and full of twists and turns. Traditional simulation methods often struggle to navigate this complexity efficiently.
This research aims to bring advanced mathematical tools - called numerical continuation and deflation techniques - into the world of atomistic modelling. These methods have proven successful in other fields but are not yet widely used for studying materials at the atomic scale. To bridge this gap, a prototype tool has been developed that integrates these mathematical techniques with existing simulation software. This tool has already been used to explore how defects form in copper surfaces; how vacancies (missing atoms) move in multi-species systems; and how cracks propagate through silicon.
The ultimate goal is to make these powerful tools more accessible to researchers, helping them predict material behaviour more accurately. This could lead to the development of stronger, more resilient materials with practical applications in technology and industry.
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