Multiscale Materials Modelling Group

The Multiscale Materials Modelling (MMM) group focuses on the development and application of simulation methods based on density functional theory (DFT), empirical potentials (force fields), and kinetic Monte-Carlo (kMC). The main tool developed and employed by the group for its modelling activities is the CP2K program package. Focus areas are currently the modelling of
  • strongly correlated materials based on DFT augmented with a Hubbard U term (DFT+U)
  • irradiation damage in nuclear fuel materials and reactor pressure vessel (RPV) steels using force fields and kMC methods
  • mechanical behaviour of fluorite-type oxide materials using DFT and force fields
  • XAFS spectra based on ab initio molecular dynamics (AIMD) simulations using the MD-EXAFS approach
  • nuclear fuel behaviour with fuel performance codes
  • chemical processes including rare events using accelerated molecular dynamics (AMD) methods especially metadynamics
  • head-end reprocessing studies by thermal and thermo-chemical treatment of fuels (Heracles/Acsept)
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MMM Projects

Software projects
Horizon 2020 projects
  • INSPYRE – Investigations Supporting MOX Fuel Licensing in ESNII Prototype Reactors
  • SOTERIA – Safe long-term operation of light water reactors based on improved understanding of radiation effects
  • SAMOFAR – Safety Assessment of the Molten Salt Fast Reactor
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MMM Group Members


Kosa Monica.jpg Kosa, Monica, Dr.
Postdoc
Building/Room: OHSA/D06
Telephone: +41 56 310 4033
E-mail: monica.kosa@psi.ch
Krack Matthias.jpg Krack, Matthias, Dr.
Group leader
Building/Room: OHSA/D07
Telephone: +41 56 310 5856
E-mail: matthias.krack@psi.ch
Ngayam-Happy Raoul.jpg Ngayam Happy, Raoul, Dr.
Scientist
Building/Room: OHSA/D07
Telephone: +41 56 310 2784
E-mail: raoul.ngayam-happy@psi.ch
Nichenko Sergii.jpg Nichenko, Sergii, Dr.
Scientist
Building/Room: OHSA/D06
Telephone: +41 56 310 2296
E-mail: sergii.nichenko@psi.ch
Venkatesan Sriram.jpg Venkatesan, Sriram
PhD student
Building/Room: OHSA/D06
Telephone: +41 56 310 5327
E-mail: sriram.venkatesan@psi.ch
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MMM Publication List

2018

  • A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe Becquart C S, Ngayam-Happy R, Olsson P, Domain C
    JOURNAL OF NUCLEAR MATERIALS 500, 92-109 (2018).
    DOI: 10.1016/j.jnucmat.2017.12.022

2017

  • Analysis of the U L-3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations Bocharov Dmitry, Chollet Melanie, Krack Matthias, Bertsch Johannes, Grolimund Daniel, Martin Matthias, Kuzmin Alexei, Purans Juris, Kotomin Eugene
    PROGRESS IN NUCLEAR ENERGY 94, 187-193 (2017).
    DOI: 10.1016/j.pnucene.2016.07.017
  • Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel Guo Zhexi, Ngayam-Happy Raoul, Krack Matthias, Pautz Andreas
    JOURNAL OF NUCLEAR MATERIALS 488, 160-172 (2017).
    DOI: 10.1016/j.jnucmat.2017.02.043
  • Combined XAFS Spectroscopy and Ab Initio Study on the Characterization of Iron Incorporation by Montmorillonite Keri Annamaria, Dahn Rainer, Krack Matthias, Churakov Sergey V
    ENVIRONMENTAL SCIENCE & TECHNOLOGY 51, 10585-10594 (2017).
    DOI: 10.1021/acs.est.7b01670
  • Periodic continuum solvation model integrated with first-principles calculations for solid surfaces Yin Wenjin, Krack Matthias, Li Xibo, Chen Lizhen, Liu Limin
    PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL 27, 283-288 (2017).
    DOI: 10.1016/j.pnsc.2017.03.003
  • SiC CLADDING BEHAVIOR: EXPERIMENTS AND MODELLING AT PSI Cozzo C, Bertsch J, Fave L, Rahman S, Dokhane A, Krack M, Pouchon M, Dai Y, Chen J C, Pytel M
    2017 Water Reactor Fuel Performance Meeting, September 10-14, Jeju, Korea 2017, 1 (2017).

2016

  • Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride Bocharov Dmitry, Krack Matthias, Kalinko Aleksandr, Purans Juris, Rocca Francesco, Ali Shehab E, Kuzmin Alexei
    16TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS16) 712, UNSP 012009 (2016).
    DOI: 10.1088/1742-6596/712/1/012009
  • Interpretation of the U L-3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations Bocharov Dmitry, Chollet Melanie, Krack Matthias, Bertsch Johannes, Grolimund Daniel, Martin Matthias, Kuzmin Alexei, Purans Juris, Kotomin Eugene
    16TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS16) 712, (2016).
    DOI: 10.1088/1742-6596/712/1/012091
  • Prebiotic NH3 Formation: Insights from Simulations Stirling Andras, Rozgonyi Tamas, Krack Matthias, Bernasconi Marco
    INORGANIC CHEMISTRY 55, 1934-1939 (2016).
    DOI: 10.1021/acs.inorgchem.5b02911
  • Radiation damage characterization in non-stoichiometric uranium dioxide by molecular dynamics simulations Ngayam-Happy Raoul A, Krack Matthias
    SNA + MC 2013 - JOINT INTERNATIONAL CONFERENCE ON SUPERCOMPUTING IN NUCLEAR APPLICATIONS + MONTE CARLO , UNSP 01301 (2016).
    DOI: 10.1051/snamc/201401301
  • The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface Yin Wen-Jin, Wen Bo, Bandaru Sateesh, Krack Matthias, Lau M W, Liu Li-Min
    Scientific Reports 6, 23298 (2016).
    DOI: 10.1038/srep23298

2015

  • CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations Yin Wen-Jin, Krack Matthias, Wen Bo, Ma Shang-Yi, Liu Li-Min
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 6, 2538-2545 (2015).
    DOI: 10.1021/acs.jpclett.5b00798
  • Effects of stoichiometry on the defect clustering in uranium dioxide Ngayam-Happy Raoul, Krack Matthias, Pautz Andreas
    JOURNAL OF PHYSICS-CONDENSED MATTER 27, 455401 (2015).
    DOI: 10.1088/0953-8984/27/45/455401
  • Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation Bertolus Marjorie, Freyss Michel, Dorado Boris, Martin Guillaume, Hoang Kiet, Maillard Serge, Skorek Richard, Garcia Philippe, Valot Carole, Chartier Alain, Van Brutzel Laurent, Fossati Paul, Grimes Robin W, Parfitt David C, Bishop Clare L, Murphy Samuel T, Rushton Michael J D, Staicu Dragos, Yakub Eugen, Nichenko Sergii, Krack Matthias, Devynck Fabien, Ngayam-Happy Raoul, Govers Kevin, Deo Chaitanya S, Behera Rakesh K
    JOURNAL OF NUCLEAR MATERIALS 462, 475-495 (2015).
    DOI: 10.1016/j.jnucmat.2015.02.026
  • On the ground state electronic structure of uranium dioxide Krack Matthias
    PHYSICA SCRIPTA 90, 094014 (2015).
    DOI: 10.1088/0031-8949/90/9/094014
  • Pyrite in contact with supercritical water: the desolation of steam Stirling Andras, Rozgonyi Tamas, Krack Matthias, Bernasconi Marco
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17, 17375-17379 (2015).
    DOI: 10.1039/c5cp01146a
  • Scalability Benchmarking Methodology for Hybrid Parallel Core Calculations with the Code nTRACER Canepa S, Krack M, Ferroukhi H, Pautz A
    M&C + SNA + MC 2015: Joint International Conference on Mathematics and Computation (M&C), Supercomputing in Nuclear Applications (SNA) and the Monte Carlo (MC) Method 2015, 1 (2015).
  • Theoretical modelling of pristine and chromium-doped UO2 Bocharov D, Chollet M, Krack M, Kuzmin A, Bertsch J, Grolimund D, Martin M
    E-MRS 2015 , May 11-15, Lille, France -, - (2015).
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2014

  • A thermal modelling of displacement cascades in uranium dioxide Martin G, Garcia P, Sabathier C, Devynck F, Krack M, Maillard S
    NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 327, 108-112 (2014).
    DOI: 10.1016/j.nimb.2013.09.043
  • Investigation of the influence of off-stoichiometry on the radiation damage evolution in uranium dioxide Ngayam-Happy Raoul, Krack Matthias
    PROGRESS IN NUCLEAR ENERGY 72, 38-43 (2014).
    DOI: 10.1016/j.pnucene.2013.09.015
  • Thermal conductivity of porous UO2: Molecular Dynamics study Nichenko S, Staicu D
    JOURNAL OF NUCLEAR MATERIALS 454, 315-322 (2014).
    DOI: 10.1016/j.jnucmat.2014.08.009

2013

  • A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces Rabone Jeremy, Krack Matthias
    COMPUTATIONAL MATERIALS SCIENCE 71, 157-164 (2013).
    DOI: 10.1016/j.commatsci.2013.01.023
  • First principle-based AKMC modelling of the formation and medium-term evolution of point defect and solute-rich clusters in a neutron irradiated complex Fe-CuMnNiSiP alloy representative of reactor pressure vessel steels Ngayam-Happy R, Becquart C S, Domain C
    JOURNAL OF NUCLEAR MATERIALS 440, 143-152 (2013).
    DOI: 10.1016/j.jnucmat.2013.04.081