ICTP 2021: Atomistic Modelling

This Workshop, which was held online from 4 – 8 October 2021, assisted Ph.D. students and early-career researchers in developing a qualitative and quantitative understanding of the atomistic modelling of radiation damage on materials, both for existing fission and proposed fusion reactors.

Atomistic modelling is the simulation of the behaviour of complex systems by explicitly taking its smallest constituent parts into account. In the context of radiation damage in nuclear materials, these simulations involve the bulk and surface atoms of reactor components and their interactions with energetic neutrons and plasma in the form of free atoms, molecules and ions. The computational techniques employed include molecular dynamics, density functional theory, and a variety of Monte Carlo methods; this Workshop provides an introduction to some popular software used to implement these techniques, with practical sessions on the free packages LAMMPS and SDTrimSP.

Further practical details are available at the ICTP website page for this event.

Directors

  • Kalle Heinola (IAEA)
  • Christian Hill (IAEA)
  • Jean-Christophe Sublet (IAEA)

Local Organiser

  • Nicola Seriani

Confirmed Lecturers

  • Tommy AHLGREN (University of Helsinki, FINLAND) – biography [pdf]
  • María José CATURLA (University of Alicante, SPAIN)
  • Peter DERLET (Paul Scherrer Institute, SWITZERLAND)
  • Fredric GRANBERG (University of Helsinki, FINLAND)
  • Daniel MASON (UKAEA, UK) – biography [pdf]
  • Andrea SAND (University of Aalto, FINLAND)
  • Thomas SCHWARZ-SELINGER (Institute of Plasma Physics, Garching, GERMANY)
  • Udo VON TOUSSAINT (Institute of Plasma Physics, Garching, GERMANY)

Workshop Sessions

  • Collisional cascade simulations
  • Plasma-surface interaction modelling
  • LAMMPS for atomistic simulation
  • SDTrimSP for primary damage to reactor materials

Participants by Application

Successful participants by application are expected to be early-stage career researchers (at about the postgraduate student and post-doc level) working in the field of modelling and simulation of radiation damage in nuclear energy research. Applications for participation are accepted through the ICTP webpage for this event.

There is no registration fee for this Workshop.

Topics

  • Irradiated material: defect and cascade production
  • Damage dose-rate, energies, and atomic displacement
  • Neutron-induced material defect simulation
  • Theoretical modelling of radiation effects
  • Plasma-surface interaction: erosion and surface-evolution studies
  • Hydrogen isotope deposition, trapping and permeation in fusion-relevant materials
Group photo for the 2021 Joint ICTP-IAEA School on Atomistic Modelling of Radiation Damage in Nuclear Systems
Participants and lecturers at the 2021 Joint ICTP-IAEA Virtual School on Atomistic Modelling of Radiation Damage in Nuclear Systems, 4 – 8 October 2021 (Click for a larger picture).

Further Reading

  1. J. Knaster, A. Moeslang and T. Muroga, Materials research for fusion, Nature Physics 12, 424 (2016).

  2. J. Knaster et al., Overview of the IFMIF/EVEDA project, Nuclear Fusion 57, 102016 (2017).

  3. K. Nordlund et al., Primary radiation damage: A review of current understanding and models, Journal of Nuclear Materials 512, 450 (2018).

  4. B. Wirth et al., Fusion materials modelling: Challenges and opportunities, MRS Bulletin 36, 216 (2011).

  5. J. Marian et al., Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions, Nuclear Fusion 57, 092008 (2017).

  6. P. M. Derlet and S. L. Dudarev, Microscopic structure of a heavily irradiated material, Physical Review Materials 4, 023605 (2020).

  7. S. L. Dudarev et al., A multi-scale model for stresses, strains and swelling of reactor components under irradiation, Nuclear Fusion 58, 126002 (2018).

  8. A. D. Brailsford and Ronald Bullough, The theory of sink strengths, Philos. Trans. R. Soc. Lond. 302, 87 (1981).

  9. Ch. 8.5, p. 144: The Crank-Nicolson implicit method (numerical solution to the diffusion equation) in J. Crank, The Mathematics of Diffusions, 2nd ed., Clarendon Press, Oxford (1975).

  10. T. Ahlgren et al., Simulation of irradiation induced deuterium trapping in tungsten, Journal of Nuclear Materials 427, 152 (2012).

Agenda

Monday, 4 October 2021

14:00 – 14:10Opening, welcome and introductions; administrative details
14:10 – 14:20Nicola SERIANI (Abdus Salam International Centre for Theoretical Physics, Italy)
Introduction to the ICTP
14:20 – 14:30Christian HILL (IAEA)
IAEA activities on radiation damage in materials for nuclear fusion energy research
[presentation (pdf: 820.5 KB)]
14:30 – 15:30Andrea SAND (Aalto University, Finland)
Molecular Dynamics simulations of Collisional Cascades
15:30 – 16:30María J. CATURLA (Department of Applied Physics, University of Alicante, Spain)
From Molecular Dynamics to Experimental Observations
16:30 – 17:00Christian HILL (IAEA)
Computing practicals: technical briefing
[presentation (pdf: 4.9 MB)]

Tuesday, 5 October 2021

14:00 – 15:00Fredric GRANBERG (Department of Physics, University of Helsinki, Finland)
High-dose simulations of radiation damage in nuclear materials
15:00 – 17:00Fredric GRANBERG (Department of Physics, University of Helsinki, Finland) LAMMPS Molecular Dynamics practical: cascade formation in bulk nickel at moderate PKA energies

Wednesday, 6 October 2021

13:50 – 14:00Group Photograph
14:00 – 15:00Contributed talks:
Emily ARADI, Radiation damage suppression in AISI-316 steel nanoparticles: implications for the design of future nuclear materials
Prashant DWIVEDI, Classical molecular dynamics simulations of hypervelocity nanoparticle impacts on tungsten
Yeping LIN, Direct Transformation of Stacking Fault Tetrahedrons to Voids under Irradiation in Pure Ni and NiCoCr Medium-Entropy Alloys
Simone NOCE, Nuclear analysis and assessment of irradiation effects on the Divertor Plasma Facing Components of the DEMO fusion reactor
Pooja SAHU, Molecular Dynamics Simulations of Simplified Sodium Borosilicate Glasses for Nuclear Field Applications
Varun SHAH, A experimental-numerical study of microstructural evolution of tungsten under fusion conditions
15:00 – 16:00Poster Session
16:00 – 17:00Daniel MASON (Culham Centre for Fusion Energy, United Kingdom)
Now plot the graph: finding quantitative data from atomic configurations
How to characterize lattice defects and thermomechanical properties from a molecular dynamics simulation.

Thursday, 7 October 2021

14:00 – 15:00Klaus SCHMID (Max Planck Institute for Plasma Physics, Garching, Germany)
Modeling the transport of fast ions in matter
With reference to SRIM and SDTRIM
15:00 – 17:00Udo VON TOUSSAINT (Max Planck Institute for Plasma Physics, Garching, Germany) SDTRIM 6.0 practical: self-ion implantation and sputtering for tungsten

Friday, 8 October 2021

14:00 – 15:00Peter DERLET (Paul Scherrer Institute, Switzerland)
The Creation Relaxation Algorithm (CRA): emergent microstructure in the high-dose irradiation regime
15:00 – 16:00Tommy AHLGREN (Department of Physics, University of Helsinki, Finland)
Rate equation simulations of defects in solids
16:00 – 17:00Question and Answer session

Participants

26 participants from 15 countries.

Abid Hussain ABID HUSSAIN
Evaluation of damage in low energy ion irradiated NiCoCrFePd High Entropy Alloy
Charlotte ANIMA NKETIA
Emily ARADI
Radiation damage suppression in AISI-316 steel nanoparticles: implications for the design of future nuclear materials
Merve Ilay ÇELIKKAYA
Anusmita CHAKRAVORTY
Damage recovery in Ar irradiated 4H-SiC by SHI
Rashmi DAHAL
Daniel DARAMOLA
Elementary dislocation properties influencing mechanical behaviour of austenitic High Entropy Alloys (HEAs)
Orlando DELUIGI
Simulations of primary damage in a High Entropy Alloy: probing enhanced radiation resistance
Prashant DWIVEDI
Classical molecular dynamics simulations of hypervelocity nanoparticle impacts on tungsten
Rumu HALDER BANERJEE
Sukriti HANS
Ion-induced triangular features superimposed by nanoripples of silicon (001)
Mohamed HENDY
A multiscale and multiphysics framework to simulate radiation damage in nano- crystalline materials
Zeinab Sadat IMANI
Dependence of the defect introduction rate induced by MeV ions on the final degradation of the semiconductor detectors
Nadezda KOREPANOVA
Radiation Effects in 15-15Ti Steel
Ewa ŁASZYŃSKA
Benchmark experiments with ITER materials irradiated in the JET tokamak – cross-check of the neutron-induced activity results obtained by Laboratories
Yeping LIN
Direct Transformation of Stacking Fault Tetrahedrons to Voids under Irradiation in Pure Ni and NiCoCr Medium-Entropy Alloys
Marin MARONE
Adithya NAIR
Modeling the primary damage in nickel and nickel-based alloys: influence of cascade energies and morphologies in displacement cascades
Simone NOCE
Nuclear analysis and assessment of irradiation effects on the Divertor Plasma Facing Components of the DEMO fusion reactor
Bosco ORYEMA
Atomistic simulation of primary radiation displacements and damage in multi-atomic target using BCA-based SRIM code
Luca REALI
Macroscopic elastic stress and strain produced by irradiation
Pooja SAHU
Molecular Dynamics Simulations of Simplified Sodium Borosilicate Glasses for Nuclear Field Applications
Varun SHAH
A experimental-numerical study of microstructural evolution of tungsten under fusion conditions
Younggak SHIN
Reduction of interstitial mobility by multicomponent alloying with transition metal elements in bcc W
Dhanshree PANDEY
Radiation and its effect on materials
Albert DELLOR

Presentations

Tommy AHLGREN (Department of Physics, University of Helsinki, Finland)
Rate equation simulations of defects in solids

María J. CATURLA (Department of Applied Physics, University of Alicante, Spain)
From Molecular Dynamics to Experimental Observations

Peter DERLET (Paul Scherrer Institute, Switzerland)
The Creation Relaxation Algorithm (CRA): emergent microstructure in the high-dose irradiation regime

Fredric GRANBERG (Department of Physics, University of Helsinki, Finland)
High-dose simulations of radiation damage in nuclear materials

Christian HILL (IAEA)
Computing practicals: technical briefing
[presentation (pdf: 4.9 MB)]

Christian HILL (IAEA)
IAEA activities on radiation damage in materials for nuclear fusion energy research
[presentation (pdf: 820.5 KB)]

Daniel MASON (Culham Centre for Fusion Energy, United Kingdom)
Now plot the graph: finding quantitative data from atomic configurations
How to characterize lattice defects and thermomechanical properties from a molecular dynamics simulation.

Andrea SAND (Aalto University, Finland)
Molecular Dynamics simulations of Collisional Cascades

Klaus SCHMID (Max Planck Institute for Plasma Physics, Garching, Germany)
Modeling the transport of fast ions in matter
With reference to SRIM and SDTRIM

Nicola SERIANI (Abdus Salam International Centre for Theoretical Physics, Italy)
Introduction to the ICTP