The 5th Biennial Technical Meeting of the International Atomic and Molecular Code Centre Network

Technical Meeting of the Code Centre Network on Molecular Dynamics Data of Collisional Cascades after Irradiation

16-17 November 2017, IAEA Headquarters (Room C5), Vienna, Austria

Meeting Objectives

The mission of the IAEA Atomic and Molecular (AM) data unit (Unit) is to provide internationally recommended numerical databases on atomic, molecular and plasma-material interaction data (AM/PMI) for fusion applications. The present Technical Meeting (TM) of the International Code Centre Network (CCN) on Molecular Dynamics Data of Collisional Cascades after Irradiation brought together experts on the theoretical modelling of radiation damage in materials relevant to fusion reactor design in order to plan a database of collisional cascade molecular dynamics (MD) simulations. This database is to be hosted by the Atomic and Molecular Data Unit and will provide a central repository for the results of MD simulations of the evolution of a material's structure in the "ballistic phase" following impact by a high-energy particle.

Agenda and Presentations

Thursday 16 November 2017

09:30 - 09:45 Christian Hill: Opening Remarks
09:45 - 10:00 Sergei L. Dudarev and Andrea E. Sand: General Meeting Objectives
10:00 - 10:30 Andrea E. Sand: Energetic cascades in tungsten: sensitivity to interatomic potentials and electronic effects
10:30 - 11:00 Wangyu Hu: The analytic embedded atom method and its application to computer simulations for radiation datamage
11:15 - 11:45 Roman Voskoboinikov: An MD study of primary damage in structural materials exposed to fast particle irradiation in the nuclear stopping power regime
11:45 - 12:15 Maria J. Caturla: Damage distribution in f.c.c. and b.c.c. metals from molecular dynamics and its influence on microstructure evolution

14:00 - 14:30 Naoki Soneda: Displacement cascade database for PKA energies up to 50 keV in bcc-Fe
14:30 - 15:00 Fei Gao: Vacancy and Interstitial Loops Generated by High Energy Cascades and Their Mobilities in Fe
15:00 - 15:30 Kai Nordlund: Molecular dynamics simulations of collision cascades: method development and results from 1993 on
15:45 - 16:15 Wahyu Setyawan: Cascade Morphologies in bcc Metals
16:15 - 16:45 Christophe Domain: Cascades by molecular dynamics in metals: interatomic potentials and BCA comparison, statistics
16:45 - 17:15 Manoj Kumar Warrier: Post-processing MD simulations to identify defects, their trajectories and clustering in LAMMPS

Friday 17 November 2017

09:30 - 10:00 Sergei L. Dudarev: Real-space models for microstructure and the need for a cascade database
10:00 - 10:30 Jean-Christophe Sublet: The structure of the IAEA neutron cross section database
10:30 - 12:15 Discussion on "Scientific challenges and accumulation of data"

14:00 - 14:15 Christian Hill: Accumulation of data at the IAEA and means of access of the database
14:15 - 15:30 Discussion on "Active points and next steps"
15:30 - 17:00 Concluding remarks; AOB; closure of the meeting