UPXO (UKAEA Poly-XTAL Operations) is an open-source Pythonic computational framework for generating, analysing, manipulating, meshing, visualising, and exporting representative polycrystalline grain structures for materials science. Although primarily developed for applications pertaining multi-scale computational studies of nuclear structural materials, it can also solve a wide range of such problems in the Aerospace and Automobile sectors.
UPXO can enable you to create complex 2D and 3D poly-crystalline grain-structures suitable for Finite Element (FE) simulations, microstructure characterisation, and data-driven materials research involving such computational domains.
Funding: This work has been funded by STEP, a major tehnology and infrastructure programme led by UK Industrial Fusion Solutions Ltd (UKIFS), which aims to deliver the UK's prototype fusion powerpoint and a path to the commercial visibility of fusion.
A dedicated wiki has been created to help users. Please find it here
- Generation of grain structures - Voronoi type anbd Monte-Carlo simulation type.
- Characterisation and Analysis - morphology, texture, and topological.
- Manipulation Tools - feature removal, introduction, modification and replacement.
- Representativeness Assessment - morphology, texture, and topological.
- FE Meshing - grain boundary geometry conformant and non-conformant Finite Element meshes.
- Data Interface - import, export, and management of grain structure data.
- Visualisation - tools for plotting 2D and 3D microstructures.
UPXO can produce a broad range of synthetic grain structures, including:
- Equiaxed polycrystals generated from tessellation methods
- Elongated and directionally structured grains
- Hierarchical microstructures such as lath-based morphologies
- Multi-scale grain arrangements
UPXO is intended to cater to the needs of research involving microstructure-based modelling of structural materials.
Typical applications include:
Synthetic microstructures can be generated for nuclear fusion relevant structural materials, enabling computational investigations of irradiation-induced degradation and microstructural evolution.
Non-equiaxed, gradient grain morphologies representative of manufacturing processes such as rolling, extrusion, forging, additive manufacturing, and welding may be produced in UPXO.
Large ensembles of statistically representative microstructures can be generated and analysed, supporting machine-learning approaches and surrogate modelling.
Researchers can take advantage of the easy to use pipelines and templates to run existing or custom Pott's model Monte-Carlo simulation algorithms. The frameworks provide multiple entry points to study the grain growth kinetics, such as (a) Energetics (b) Ensemble propertie of space partitioning (statistical - morphological, topological and spatial)
- Dr. Sunil Anandatheertha - UK Atomic Energy Authority (UKAEA), Culham, Oxfordshire, OX14 3DB, UK
- Dr. Vikram Phalke - UK Atomic Energy Authority (UKAEA), Culham, Oxfordshire, OX14 3DB, UK
- Dr. Chris Hardie - UK Atomic Energy Authority (UKAEA), Culham, Oxfordshire, OX14 3DB, UK
- Dr. Eralp Demir - University of Oxford, Parks Road, Oxford, OX1 3PJ, UK
If you are from an academic institution and feel UPXO could be useful to your project or use case, and need personal help, don't hesitate to contact Dr. Sunil Anandatheertha — I will be happy to help you set up and offer help in using UPXO.
📧 vaasu.anandatheertha@ukaea.uk
UPXO is distributed under the GNU General Public License v3.0 (GPL-3.0) for open-source and academic use.
Companies, industrial users, and other organisations wishing to use UPXO in commercial or proprietary applications may obtain a separate commercial license.
For commercial licensing enquiries, please contact:
- Dr. Sunil Anandatheertha (Email: vaasu.anandatheertha@ukaea.uk) and
- Dr. Chris Hardie (Email: chris.hardie@ukaea.uk)
Additional licensing information is provided in COMMERCIAL.md.