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Applying Quantum Mechanics to Alloy Design for Nuclear Reactor Steels

Event description

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 (http://www.eera-set.eu/) and in the Indico Timetable link on this page.

Acknowledgements

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)

Timetable

See the full timetable on Indico

Sessions

3 Jun 2013
The 1st meeting of the contact persons of the EERA Joint Programme on Nuclear Materials - Sub Project 4: JPNM/SP4

09:00—09:30
Welcome and Overview of the JPNM and current SP4 DoW: Expectations from the meeting (0h30′)
Speaker(s):
  • Malerba, Lorenzo (SCK.CEN)
09:30—10:00
Discussion of the DoW (0h30′)
10:00—10:15
Discussion of WP1 - Current Steels (0h15′)
10:15—10:30
Report on Current Activities at ENEA - Contributions to WP1 - Liquid Metal Corrosion (0h15′)
Speaker(s):
  • Angiolini, Massimo (ENEA)
10:30—10:45
Report on Current Activities at CNRS - Contributions to WP1 and WP2 (0h15′)
Speaker(s):
  • Pareige, Cristelle (Uni. Rouen)
10:45—11:00
Report on Current Activities at UKERC - Contributions to WP1, WP2 and WP3 (0h15′)
Speaker(s):
  • Connolly, Brian (Uni. Birmingham)
11:00—11:15
Report on Current Activities at NRG - Contributions to WP1 (0h15′)
Speaker(s):
  • Blagoeva, Darina (NRG)
11:15—11:30
Report on Current Activities at MPA - Contributions to WP1 - Austenitic Steels Modelling and Experiment (0h15′)
Speaker(s):
  • Soppa, Ewa (MPA Uni. Stuttgart)
12:30—13:15
Discussion of WP2 - ODS Steels (0h45′)
13:15—13:30
Report on Current Activities at KTH - Contributions to WP2 - ODS Steels Modelling (0h15′)
Speaker(s):
  • Olsson, Pär (KTH)
13:30—13:45
Discussion of WP3 - Ceramics & refractory alloys (0h15′)
13:45—14:00
Report on Current Activities at ENEA - Contributions to WP3 - Multiscale Modelling of SiC/SiC (0h15′)
Speaker(s):
  • Angiolini, Massimo (ENEA)
14:00—14:30
Discussion of WP4 - Coordination/Consolidation, Resource Sharing (0h30′)
14:30—14:45
Report on Current Activities at ENEA - Contributions to WP4 - ENEA Grid & JPNM Web Portal (0h15′)
Speaker(s):
  • Pagnutti, Simonetta (ENEA)
14:45—15:00
Report on Current Activities at CIEMAT - Contributions to WP4 - Web Portal (0h15′)
Speaker(s):
  • Rubio del Solar, Manuel (CETA-CIEMAT)
15:15—16:30
Discussion of Milestones, Road-Mapping in FP7/MatISSE and Any Other Business (1h15′)

4 Jun 2013
The 4th Workshop on Nuclear Fe Alloys: Modelling and Experiments (n-FAME) and 22nd Workshop on Fe-Cr Alloys: Day 1

08:00—08:30
Modeling of Radiation Induced Segregation in Dilute Fe-Cr Alloys (0h30′)
Speaker(s):
  • Soission, Frédéric (CEA Saclay)
08:30—09:00
Transmission Electron Microscopy (TEM) investigation of the microstructure evolution under neutron and ion irradiation of FeCr alloys (0h30′)
Speaker(s):
  • Hernández-Mayoral, Mercedes (CIEMAT)
09:00—09:30
A radiation-induced nanostructure evolution model for Fe-C, Fe-C-Cr and other alloys (0h30′)
Speaker(s):
  • Malerba, Lorenzo (SCK.CEN)
09:30—10:00
A Direct Comparison of Fe6%Cr Subject to Ion and Neutron Irradiation (0h30′)
Speaker(s):
  • Hardie, Christopher (CCFE)
10:30—11:00
Modeling of diffusion, segregation and decomposition of alloys using OKMC: Applications to FeCr (0h30′)
Speaker(s):
  • Martin-Bragado, Ignacio (IMDEA)
11:00—11:30
Application of a three-featured dispersed-barrier hardening model to neutron-irradiated FeCr alloys (0h30′)
Speaker(s):
  • Bergner, Frank (HZDR)
11:30—12:00
Ab initio study of basic properties of minor alloying elements in high-Cr ferritic steels (0h30′)
Speaker(s):
  • Malerba, Lorenzo (SCK.CEN)
13:00—13:30
Ab initio investigation of austenitic steels: The interplay of composition, magnetism and mechanical behaviour (0h30′)
Speaker(s):
  • Hickel, Tilmann (MPIE)
13:30—14:00
Finally, a functional spin-polarized potential for alpha and gamma iron?!! (0h30′)
Speaker(s):
  • Wallenius, Janne (KTH)
14:00—14:30
Quantum mechanical simulation of magnetic alloys: The correct tight-binding Hamiltonian (0h30′)
Speaker(s):
  • Coury, Marc (Imperial College London)
15:00—15:30
A New Mechanism of Loop Formation and Transformation in bcc Iron without Dislocation Reaction (0h30′)
Speaker(s):
  • Chen, Jiachao (PSI)
15:30—16:00
SANS-TEM results correlation on irradiated steels (0h30′)
Speaker(s):
  • Coppola, Roberto (ENEA)

5 Jun 2013
The 4th Workshop on Nuclear Fe Alloys: Modelling and Experiments (n-FAME) and 22nd Workshop on Fe-Cr Alloys: Day 2

08:00—08:30
A mystery of dissipative motion of radiation defects and dislocations (0h30′)
Speaker(s):
  • Dudarev, Sergei (CCFE)
08:30—09:00
Diffusion of point defects and SIA clusters in dilute Fe-Ni alloys (0h30′)
Speaker(s):
  • Serra, Anna (Uni. Catalunya)
09:00—09:30
Modelling of Dislocation Bias in FCC Materials (0h30′)
Speaker(s):
  • Chang, Zhongwen (KTH)
09:30—10:00
Modelling of phase diagrams of iron alloys (0h30′)
Speaker(s):
  • Lavrentiev, Mikhail (CCFE)
10:30—11:00
HPC Issues for DFT Calculations (0h30′)
Speaker(s):
  • Jackson, Adrian (EPCC Uni. Edinburgh)
11:00—11:30
Modelling of Vacancy-Mediated Diffusion in bcc Iron-Based Dilute Alloys (0h30′)
Speaker(s):
  • Olsson, Pär (KTH)
11:30—12:00
First-principles modelling of phase stability in ternary Fe-Cr-Ni alloys (0h30′)
Speaker(s):
  • Nguyen-Manh, Duc (CCFE)
13:00—13:30
Object kinetic Monte Carlo for concentrated alloys (0h30′)
Speaker(s):
  • Caturla, Maria-Jose (Uni. Alicante)
13:30—14:00
Processing ODS steels and microstructure characterization (0h30′)
Speaker(s):
  • Zhang, Hongtao (Uni. Oxford)
14:00—14:30
Charaterization of He implanted Eurofer97 (0h30′)
Speaker(s):
  • Carvalho, Inês (M2i/NRG)
15:00—15:30
Ab initio study of transition metal solutes in austenite (0h30′)
Speaker(s):
  • Derek HEPBURN (Uni. Edinburgh)
15:30—16:00
Microstructural modelling of hydrogen transport in polycrystalline materials (0h30′)
Speaker(s):
  • Jothi, Sathiskumar (Uni. Swansea)
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Applying Quantum Mechanics to Alloy Design for Nuclear Reactor Steels

Venues

The Higgs Centre for Theoretical Physics (Find us on campus maps)
School of Physics and Astronomy
James Clerk Maxwell Building, 4305
Peter Guthrie Tait Road
Edinburgh
EH9 3FD
UK

Organisers

Key speakers

  • Malerba, Lorenzo (SCK.CEN)
  • Angiolini, Massimo (ENEA)
  • Pareige, Cristelle (Uni. Rouen)
  • Connolly, Brian (Uni. Birmingham)
  • Blagoeva, Darina (NRG)
  • Soppa, Ewa (MPA Uni. Stuttgart)
  • Olsson, Pär (KTH)
  • Angiolini, Massimo (ENEA)
  • Pagnutti, Simonetta (ENEA)
  • Rubio del Solar, Manuel (CETA-CIEMAT)
  • Soission, Frédéric (CEA Saclay)
  • Hernández-Mayoral, Mercedes (CIEMAT)
  • Malerba, Lorenzo (SCK.CEN)
  • Hardie, Christopher (CCFE)
  • Martin-Bragado, Ignacio (IMDEA)
  • Bergner, Frank (HZDR)
  • Malerba, Lorenzo (SCK.CEN)
  • Hickel, Tilmann (MPIE)
  • Wallenius, Janne (KTH)
  • Coury, Marc (Imperial College London)
  • Chen, Jiachao (PSI)
  • Coppola, Roberto (ENEA)
  • Dudarev, Sergei (CCFE)
  • Serra, Anna (Uni. Catalunya)
  • Chang, Zhongwen (KTH)
  • Lavrentiev, Mikhail (CCFE)
  • Jackson, Adrian (EPCC Uni. Edinburgh)
  • Olsson, Pär (KTH)
  • Nguyen-Manh, Duc (CCFE)
  • Caturla, Maria-Jose (Uni. Alicante)
  • Zhang, Hongtao (Uni. Oxford)
  • Carvalho, Inês (M2i/NRG)
  • Derek HEPBURN (Uni. Edinburgh)
  • Jothi, Sathiskumar (Uni. Swansea)

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