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MCC Workshop on the Modelling of Point Defects 

Aim & Scope

Inevitably, all crystalline materials will contain imperfections that have the ability to modify the properties of the host material. To enable creation of predictive models of the macroscopic properties of materials requires a comprehensive understanding of the nature of point defects and their behaviour. Atomistic simulation is ideally suited to the study of point defects as the resulting changes in microstructure occur on length scales on the order of nanometers. The atomistic modelling toolbox encompasses a range of approaches to representing the interactions between atoms, from first principles electronic structure calculations to force field or classical pair potentials. Therefore, this workshop will explore the full spectrum of atomistic simulation approaches to:

  • Explore different approaches to the simulation of point defects and identify best practice 

  • Identify key areas for future development in the simulation of point defect 

  • Establish tools for analysis of defect simulations 

Topics that will be covered include, but are not limited to:

  • Functionals 

  • Metastability 

  • Finite size effects and their mitigation 

  • Analysis of electronic structure (Bader etc.) 

  • Point defect models 

  • Defect-defect interactions (clustering, segregation etc.) 

  • Mobility 

  • Influence of empirical potential models 

  • Impacts on macroscopic properties 

  • High throughput defect simulations 

  • Connections with experiments 

  • Excitation 

  • Thermodynamics of defects 

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