NuFuel & MMSNF 2015

First Workshop on Research into Nuclear Fuel in Europe
and Materials Modeling and Simulation for Nuclear Fuels Workshop
Karlsruhe, Germany, November 16th to 18th, 2015

Updated: Tue 08 Dec 2015, 14:27

Poster 5.4: Defect characterisation in atomistic simulations

Paul Fossati
  • Department of Materials and Centre for Nuclear Engineering, Imperial College London, London. SW7 2AZ.


Atomistic simulations of nuclear materials often involve creation, recombination and transformation of defect structures. Such defects can be of various shapes, sizes and kinds, from isolated vacancies or interstitial atoms to large clusters, voids, dislocations and grains boundaries. To understand the behaviour of these defects and their consequences on other material properties, they need to be properly detected, isolated and characterised. A technique will be shown, based on the statistical analysis of the considered atomistic configuration, which allows the creation of a graph representing the topology of the crystal. This graph can be processed to automatically determine the positions of point defects and clusters, and perform higher-level analysis, like grain boudary or dislocation detection. This technique is suitable to the analysis of complex microstructures like dislocations and poly-crystals in large-scale simulations even at high temperature.