Introduction

UPXO logo and banner

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 to 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.

Funding: This work has been funded by STEP, a major technology and infrastructure programme led by UK Industrial Fusion Solutions Ltd (UKIFS), which aims to deliver the UK’s prototype fusion power plant and a path to the commercial viability of fusion.

A dedicated wiki has been created to help users. Please find it here.

Core Capabilities

  • Generation of grain structures — Voronoi type and 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.

Microstructures Supported

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

Applications

UPXO is intended to cater to the needs of research involving microstructure-based modelling of structural materials.

Nuclear materials research

Synthetic microstructures can be generated for nuclear fusion relevant structural materials, enabling computational investigations of irradiation-induced degradation and microstructural evolution.

Aerospace and automotive materials

Non-equiaxed, gradient grain morphologies representative of manufacturing processes such as rolling, extrusion, forging, additive manufacturing, and welding may be produced in UPXO.

Data-driven materials modelling

Large ensembles of statistically representative microstructures can be generated and analysed, supporting machine-learning approaches and surrogate modelling.

Research in grain growth kinetics

Researchers can take advantage of the easy-to-use pipelines and templates to run existing or custom Potts model Monte-Carlo simulation algorithms. The frameworks provide multiple entry points to study grain growth kinetics: energetics, ensemble properties of space partitioning (statistical — morphological, topological and spatial).

Contributors

  • 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

License

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: