ICTP 2021: Atomistic Modelling

This event will be held online as a virtual Workshop.

This Workshop, to be held online from 4 – 8 October 2021, will assist 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 SRIM.

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)
  • Daniel MASON (UKAEA, UK) – biography [pdf]
  • Andrea SAND (University of Aalto, FINLAND)
  • Thomas SCHWARZ-SELINGER (Institute of Plasma Physics, Garching, GERMANY)

Workshop Sessions

  • Collisional cascade simulations
  • Plasma-surface interaction modelling
  • LAMMPS for atomistic simulation
  • SRIM 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

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 – 14:30Opening, welcome and introductions; administrative details
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)
Molecular Dynamics simulations of Collisional Cascades
16:30 – 17:00Computing practicals: technical briefing

Tuesday, 5 October 2021

14:00 – 17:00LAMMPS Molecular Dynamics practical: cascade formation in bulk tungsten at moderate PKA energies

Wednesday, 6 October 2021

14:00 – 16:00Poster Session and contributed talks
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 – 17:00SDTRIM 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

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)
Molecular Dynamics simulations of Collisional Cascades

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

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