Simulation
IM3D
Parallel Monte Carlo code used for three-dimensional ion-irradiation and primary-damage simulations, documentation, and coupled workflows.
Scientific software · HPC · data
Tools that carry the physics from one scale to the next
The software programme combines Monte Carlo transport, elastic- and inelastic-scattering libraries, three-dimensional geometry, defect-evolution models, and the bridge utilities needed to keep coupled calculations consistent.
Computational toolkit
Simulation engines, libraries, workflows, and data
These are the tools documented in the supplied research record. Each description distinguishes self-developed components from established codes used within the wider workflow.
Simulation
MMonCa
Object kinetic Monte Carlo tool used to evolve irradiation defects beyond the primary-damage stage.
Simulation
Chemical rate-theory annealing code
Self-developed code that parses IM3D cascade output and models defect recovery through chemical rate theory.
Physics library
ELSEPA elastic-scattering model ensemble
Used Salvat's ELSEPA code to calculate Mott elastic cross sections across 384 scattering-potential combinations, then quantified their effect and model-selection uncertainty.
Physics library
Inelastic-scattering model suite
Implementations and comparisons based on full Penn, super-extended Mermin, and Levine–Louie treatments, evaluated with multiple optical energy-loss-function datasets.
Coupled workflow
IM3D → CRT → MMonCa coupling
Bridge utilities for format translation, consistency validation, and regression checks across the primary-damage and defect-evolution stages.
Geometry & meshing
Three-dimensional geometry and meshing pipeline
Parametric construction and finite-element triangular meshing for layered structures, core–shell particles, and nanoparticle superlattices.
Research data
Fe–Cr radiation-damage database
Depth-resolved and energy-resolved IM3D results for Fe and Cr ions and primary knock-on atoms, prepared for experimental collaborators.
Reproducible practice
User guides
Two downloadable guides record how primary-damage output is prepared, interpreted, and carried into longer-time defect-evolution calculations.
Chemical Rate Theory and Radiation Damage Modeling
Using IM3D output and custom Python code
Citation: M. S. S. Khan, “Chemical Rate Theory and Radiation Damage Modeling Using IM3D Output and Python Code,” User Guide v1.0, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, 2025.
Download PDFRadiation Damage and Defect Modeling in Metals
Using IM3D and MMonCa tools
Citation: M. S. S. Khan, “Comprehensive Guide to Radiation Damage and Defect Modeling in Metals Using IM3D and MMonCa Tools,” Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, 2024.
Download PDFCollaborative deliverable · IM3D
A radiation-damage database for Fe–Cr
The supplied record describes an IM3D campaign resolving direct ion irradiation and primary-knock-on-atom damage for Fe and Cr across a continuous incident-energy sweep.
See how IM3D fits into the research programme
The IM3D project page connects the Fe–Cr dataset to primary damage, documentation, and IM3D → CRT → MMonCa workflows.
Need a new simulation or coupling workflow?
Collaboration is welcome on particle transport, radiation materials, physics libraries, geometry pipelines, and reproducible scientific computing.