Materials & Manufacturing Modelling & Simulation

Fusion materials must withstand intense neutron irradiation, high temperatures, chemically aggressive environments and complex mechanical loading. We are developing an integrated, multiscale modelling capability that connects reactor exposure, material composition and microstructure to irradiation-induced damage, engineering properties and material performance.

Our digital workflow brings together neutronics, first principles calculations, atomistic simulation, cluster dynamics, thermodynamics, microstructure modelling, and micromechanics. AI and surrogate methods are being developed to accelerate selected simulations and support calibration, sensitivity analysis, uncertainty quantification and rapid screening., Initial applications focus on tungsten-based plasma-facing materials, low-activation vanadium alloys and advanced ceramic systems for fusion energy.

Nuclear Data, Neutronics & Irradiation Damage

We translate reactor radiation environments into physically meaningful inputs for materials modelling. Rather than relying only on aggregate measures such as displacements per atom, the workflow retains neutron spectra, transmutation products and primary knock-on atom distributions

Core capabilities:

• Neutronics, depletion and transmutation modelling using OpenMC
• Helium and hydrogen production calculations
• Primary knock-on atom and recoil-spectrum calculations
• NRT-dpa, arc-dpa and radiation-damage assessment
• Nuclear-data sensitivity analysis and uncertainty propagation

Atomistic Damage & Defect Evolution

We model the formation and evolution of irradiation-induced defects. First-principles calculations provide defect energetics and binding energies, while molecular-dynamics and cluster-dynamics methods connect displacement cascades to longer-term defect evolution.

Core capabilities:

• First-principles defect and solute calculations
• Interatomic-potential development and validation
• Molecular-dynamics cascade simulations using LAMMPS
• In-house cluster-dynamics and rate-theory modelling
• Simulation of defect clusters, dislocation loops and gas bubbles

Manufacturing, Microstructure & Irradiation Response

We investigate how composition, manufacturing route and initial microstructure influence phase stability and irradiation response. Our models connect manufacturing decisions, including alloy chemistry, heat treatment, grain structure and coating architecture, to microstructural evolution during service.

Core capabilities:

• Computational design of low-activation alloys and advanced ceramics
• CALPHAD thermodynamic and phase-stability modelling
• Precipitation-kinetics and phase-field simulations
• Radiation-induced segregation and precipitation modelling
• Process-structure modelling for additive manufacturing and coatings

Materials Performance and Failure

We translate predicted defect and microstructure populations into mechanical behaviour and failure response. These microstructure-informed properties are incorporated into component-scale models to assess operating limits, failure mechanisms and design margins.

Core capabilities:

• Irradiation-hardening and constitutive modelling
• Crystal-plasticity finite-element analysis
• Thermal-property degradation modelling
• Swelling, creep, fatigue and fracture assessment
• Abaqus-based component and reliability simulations

Physics-Informed AI, Uncertainty Quantification & Digital Workflow

We are developing a reproducible digital workflow that connects simulations, material states and engineering decisions across length and time scales. It preserves data provenance, model dependencies and uncertainty throughout the modelling chain. Physics-informed AI is used to accelerate mechanistic simulations, calibrate uncertain parameters and guide high-value modelling and validation activities.

Core capabilities

• Bayesian calibration and uncertainty propagation
• Sensitivity analysis and identification of dominant uncertainties
• Reduced-order models and fast simulation surrogates
• Active learning and simulation prioritisation
• Reproducible, multicode workflow orchestration
• Probabilistic operating-window and reliability assessment