Applying Quantum Mechanics to Alloy Design for Nuclear Reactor Steels

03.06.2013 to 05.06.2013
Graeme Ackland and Derek Hepburn

Higgs Centre for Theoretical Physics

Key Speakers:
Lorenzo Malerba (SCK.CEN), Janne Wallenius (KTH), Sergei Dudarev (CCFE) and Tilmann Hickel (MPIE)

Density functional theory is by far the most broad-reaching technique in quantum mechanics, the paper detailing its proof now having over 20,000 citations. DFT explains a lot of experimental data with only a few assumptions and no tunable parameters, but the computation required to solve this for even the tiniest fragment of matter is immense - more than half of HECToR time has been devoted to the problem. Existing code cannot effectively use more than a quarter of the machine, so casting the mathematical formulation into an efficient algorithm suitable for exascale (data-dominated) computers is an immediate and urgent challenge.

It is only now possible to apply the theory to materials of engineering interest and to begin to design new alloys.Of particular interest, with the advent of ITER, is to use theory to understand the behaviour of materials under irradiation. This is especially valuable given the difficulty of performing experiments on large pieces of radioactive material, and especially important given the imminent decommissioning of most of the world's reactors.

The current workshop is primarily focussed on the modelling of radiation damage and microstructural evolution in structural materials for the nuclear industry and on the experimental validation of these models. A multi-scale modelling approach is necessary in such an undertaking, with many distinct modelling techniques being used to span the length and time scales from the domain where ab initio quantum mechanical calculations are applicable to the level of mechanical models capable of predicting changes in the mechanical properties of structural reactor components over time. The ultimate aim of such a programme is the quantitative prediction of the lifetimes of reactor components and a detailed understanding of the degredation mechanism at play in these materials in reactor environments.

The workshop consists of the first meeting of the contact persons of the European Energy Research Alliance (EERA) Joint Programme on Nuclear Materials (JPNM) - Sub Project 4 (SP4) and of the directly related 4th Nuclear Fe Alloys: Modelling and Experiments (n-FAME) and 22nd FeCr Alloys Workshop, both of which are directed toward the multi-scale modelling of radiation damage effects in nuclear materials. Further information can be found at the EERA website ( and in the Indico Timetable link on this page.


We would like to thank the following organisations for their kind sponsorship of the workshop:

  • The Higgs Centre for Theoretical Physics
  • The Centre for Numerical Algorithms and Intelligent Software (NAIS)

  • The Collaborative Computational Project No. 5 (CCP5)