Name: Applying Quantum Mechanics to Alloy Design for Nuclear Reactor Steels
Start: 2013-06-03T09:30:00+01:00
End: 2013-06-05T17:00:00+01:00
Location: Erskine Williamson Building

Applying Quantum Mechanics to Alloy Design for Nuclear Reactor Steels

from Monday, June 3, 2013 (9:30 AM) to Wednesday, June 5, 2013 (5:00 PM)

Monday, June 3, 2013
9:30 AM JPNM/SP4
JPNM/SP4
9:30 AM - 5:30 PM
Room: CSEC Seminar Room 3808
Contributions

10:00 AM Welcome and Overview of the JPNM and current SP4 DoW: Expectations from the meeting - Lorenzo Malerba (SCK.CEN)

10:30 AM Discussion of the DoW

11:00 AM Discussion of WP1 - Current Steels

11:15 AM Report on Current Activities at ENEA - Contributions to WP1 - Liquid Metal Corrosion - Massimo Angiolini (ENEA)

11:30 AM Report on Current Activities at CNRS - Contributions to WP1 and WP2 - Cristelle Pareige (Uni. Rouen)

11:45 AM Report on Current Activities at UKERC - Contributions to WP1, WP2 and WP3 - Brian Connolly (Uni. Birmingham)

12:00 PM Report on Current Activities at NRG - Contributions to WP1 - Darina Blagoeva (NRG)

12:15 PM Report on Current Activities at MPA - Contributions to WP1 - Austenitic Steels Modelling and Experiment - Ewa Soppa (MPA Uni. Stuttgart)

1:30 PM Discussion of WP2 - ODS Steels

2:15 PM Report on Current Activities at KTH - Contributions to WP2 - ODS Steels Modelling - Pär Olsson (KTH)

2:30 PM Discussion of WP3 - Ceramics & refractory alloys

2:45 PM Report on Current Activities at ENEA - Contributions to WP3 - Multiscale Modelling of SiC/SiC - Massimo Angiolini (ENEA)

3:00 PM Discussion of WP4 - Coordination/Consolidation, Resource Sharing

3:30 PM Report on Current Activities at ENEA - Contributions to WP4 - ENEA Grid & JPNM Web Portal - Simonetta Pagnutti (ENEA)

3:45 PM Report on Current Activities at CIEMAT - Contributions to WP4 - Web Portal - Manuel Rubio del Solar (CETA-CIEMAT)

4:15 PM Discussion of Milestones, Road-Mapping in FP7/MatISSE and Any Other Business
Tuesday, June 4, 2013
8:30 AM Day 1
Day 1
8:30 AM - 5:00 PM
Room: CSEC Seminar Room 3808
Contributions

9:00 AM Modeling of Radiation Induced Segregation in Dilute Fe-Cr Alloys - Frédéric Soission (CEA Saclay)

9:30 AM Transmission Electron Microscopy (TEM) investigation of the microstructure evolution under neutron and ion irradiation of FeCr alloys - Mercedes Hernández-Mayoral (CIEMAT)

10:00 AM A radiation-induced nanostructure evolution model for Fe-C, Fe-C-Cr and other alloys - Lorenzo Malerba (SCK.CEN)

10:30 AM A Direct Comparison of Fe6%Cr Subject to Ion and Neutron Irradiation - Christopher Hardie (CCFE)

11:30 AM Modeling of diffusion, segregation and decomposition of alloys using OKMC: Applications to FeCr - Ignacio Martin-Bragado (IMDEA)

12:00 PM Application of a three-featured dispersed-barrier hardening model to neutron-irradiated FeCr alloys - Frank Bergner (HZDR)

12:30 PM Ab initio study of basic properties of minor alloying elements in high-Cr ferritic steels - Lorenzo Malerba (SCK.CEN)

2:00 PM Ab initio investigation of austenitic steels: The interplay of composition, magnetism and mechanical behaviour - Tilmann Hickel (MPIE)

2:30 PM Finally, a functional spin-polarized potential for alpha and gamma iron?!! - Janne Wallenius (KTH)

3:00 PM Quantum mechanical simulation of magnetic alloys: The correct tight-binding Hamiltonian - Marc Coury (Imperial College London)

4:00 PM A New Mechanism of Loop Formation and Transformation in bcc Iron without Dislocation Reaction - Jiachao Chen (PSI)

4:30 PM SANS-TEM results correlation on irradiated steels - Roberto Coppola (ENEA)
Wednesday, June 5, 2013
8:30 AM Day 2
Day 2
8:30 AM - 5:00 PM
Room: CSEC Seminar Room 3808
Contributions

9:00 AM A mystery of dissipative motion of radiation defects and dislocations - Sergei Dudarev (CCFE)

9:30 AM Diffusion of point defects and SIA clusters in dilute Fe-Ni alloys - Anna Serra (Uni. Catalunya)

10:00 AM Modelling of Dislocation Bias in FCC Materials - Zhongwen Chang (KTH)

10:30 AM Modelling of phase diagrams of iron alloys - Mikhail Lavrentiev (CCFE)

11:30 AM HPC Issues for DFT Calculations - Adrian Jackson (EPCC Uni. Edinburgh)

12:00 PM Modelling of Vacancy-Mediated Diffusion in bcc Iron-Based Dilute Alloys - Pär Olsson (KTH)

12:30 PM First-principles modelling of phase stability in ternary Fe-Cr-Ni alloys - Duc Nguyen-Manh (CCFE)

2:00 PM Object kinetic Monte Carlo for concentrated alloys - Maria-Jose Caturla (Uni. Alicante)

2:30 PM Processing ODS steels and microstructure characterization - Hongtao Zhang (Uni. Oxford)

3:00 PM Charaterization of He implanted Eurofer97 - Inês Carvalho (M2i/NRG)

4:00 PM Ab initio study of transition metal solutes in austenite - Derek Hepburn (Uni. Edinburgh)

4:30 PM Microstructural modelling of hydrogen transport in polycrystalline materials - Sathiskumar Jothi (Uni. Swansea)

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