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