Multiscale Materials Modelling Group

The Multiscale Materials Modeling (MMM) group provides computational materials modelling services to PSI researchers and the research community worldwide. For this purpose, state-of-the-art modeling methods are used to carry out static and molecular dynamics calculations. For its modelling activities, the group primarily uses the open-source software package CP2K in the development of which it is significantly involved. The research focus of the group includes the modelling of spectra and chemical processes based on ab initio molecular dynamics, especially for strongly correlated materials. The MMM group is also member of the CP2K foundation.

Focus areas are currently the modelling of

  • strongly correlated materials based on DFT augmented with a Hubbard U term (DFT+U)
  • 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
  • chemical processes including rare events using accelerated molecular dynamics (AMD) methods especially metadynamics
Software projects
Horizon 2020 projects
  • INSPYRE – Investigations Supporting MOX Fuel Licensing in ESNII Prototype Reactors (2017-2022)
  • SOTERIA – Safe long-term operation of light water reactors based on improved understanding of radiation effects (2015-2019)
  • SAMOFAR – Safety Assessment of the Molten Salt Fast Reactor (2015-2019)
  • SAMOSAFER – Successor of SAMOFAR project (2019-2023)

MMM Events

  • Bosoni E, Beal L, Bercx M, Blaha P, Blügel S, Bröder J, et al.
    How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
    Nature Reviews Physics. 2023. https://doi.org/10.1038/s42254-023-00655-3
    DORA PSI
  • Marelli E, Lyu J, Morin M, Leménager M, Shang T, Yüzbasi NS, et al.
    Cobalt-free layered perovskites RBaCuFeO5+δ (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
    EES Catalysis. 2023. https://doi.org/10.1039/D3EY00142C
    DORA PSI
  • Pudza I, Bocharov D, Anspoks A, Krack M, Kalinko A, Welter E, et al.
    Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
    Materials Today Communications. 2023; 35: 106359 (8 pp.). https://doi.org/10.1016/j.mtcomm.2023.106359
    DORA PSI
  • Bocharov D, Chesnokov A, Chikvaidze G, Gabrusenoks J, Ignatans R, Kalendarev R, et al.
    A comprehensive study of structure and properties of nanocrystalline zinc peroxide
    Journal of Physics and Chemistry of Solids. 2022; 160: 110318 (10 pp.). https://doi.org/10.1016/j.jpcs.2021.110318
    DORA PSI
  • Hartl A, Jurányi F, Krack M, Lunkenheimer P, Schulz A, Sheptyakov D, et al.
    Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4
    Journal of Chemical Physics. 2022; 156(9): 094502 (18 pp.). https://doi.org/10.1063/5.0083856
    DORA PSI
  • Nichenko S, Kalilainen J, Lind T
    MSR simulation with cGEMS: fission product release and aerosol formation
    Journal of Nuclear Engineering. 2022; 3(1): 105-116. https://doi.org/10.3390/jne3010006
    DORA PSI
  • Bocharov D, Pudza I, Klementiev K, Krack M, Kuzmin A
    Study of high-temperature behaviour of ZnO by ab initio molecular dynamics simulations and X-ray absorption spectroscopy
    Materials. 2021; 14(18): 5206 (9 pp.). https://doi.org/10.3390/ma14185206
    DORA PSI
  • Cozzo C, Lind T, Bertsch J, Nichenko S, Girardin G
    Quantifying the benefits of the reduced oxidation kinetics in chromium-coated cladding: a parametric study
    In: Vázquez-Rodriguez C, Jiménez Carrascosa A, Estevez Albuja S, Duran Vinuesa LF, eds. Book of Proceedings. European nuclear young generation forum 2021. sine loco: European Nuclear Young Generation Forum; 2021:245-248.
    DORA PSI
  • Nichenko S, Kalilainen J, Fernandez Moguel L, Lind T
    Modelling of fission products release in VERDON-1 experiment with cGEMS: coupling of severe accident code MELCOR with GEMS thermodynamic modelling package
    Annals of Nuclear Energy. 2021; 152: 107972 (11 pp.). https://doi.org/10.1016/j.anucene.2020.107972
    DORA PSI
  • Bocharov D, Krack M, Rafalskij Y, Kuzmin A, Purans J
    Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size
    Computational Materials Science. 2020; 171: 109198 (7 pp.). https://doi.org/10.1016/j.commatsci.2019.109198
    DORA PSI
  • Bocharov D, Anspoks A, Timoshenko J, Kalinko A, Krack M, Kuzmin A
    Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
    Radiation Physics and Chemistry. 2020; 175: 108100 (4 pp.). https://doi.org/10.1016/j.radphyschem.2018.12.020
    DORA PSI
  • Kalilainen J, Nichenko S, Krepel J
    Evaporation of materials from the molten salt reactor fuel under elevated temperatures
    Journal of Nuclear Materials. 2020; 533: 152134 (13 pp.). https://doi.org/10.1016/j.jnucmat.2020.152134
    DORA PSI
  • Kéri A, Dähn R, Marques Fernandes M, Scheinost AC, Krack M, Churakov SV
    Iron adsorption on clays inferred from atomistic simulations and X-ray absorption spectroscopy
    Environmental Science and Technology. 2020; 54(19): 11886-11893. https://doi.org/10.1021/acs.est.9b07962
    DORA PSI
  • Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, et al.
    CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations
    Journal of Chemical Physics. 2020; 152(19): 194103 (47 pp.). https://doi.org/10.1063/5.0007045
    DORA PSI
  • Bocharov D, Rafalskij Y, Krack M, Putnina M, Kuzmin A
    Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics
    In: Vol. 503. IOP conference series: materials science and engineering. sine loco: IOP; 2019:01201 (4 pp.). https://doi.org/10.1088/1757-899X/503/1/012001
    DORA PSI
  • Cozzo C, Ngayam-Happy R, Chen J-C, Pecchia M, Girardin G
    Modeling of the U3Si2/SiC fuel system behavior for a RIA scenario
    In: Global/top fuel 2019. LaGrange Park, IL, USA: American Nuclear Society (ANS); 2019:643-647.
    DORA PSI
  • Kéri A, Dähn R, Krack M, Churakov SV
    Characterization of structural iron in smectites — an ab initio based X-ray absorption spectroscopy study
    Environmental Science and Technology. 2019; 53(12): 6877-6886. https://doi.org/10.1021/acs.est.8b06952
    DORA PSI
  • Kéri AG
    Mechanism of metal uptake by clay minerals ― X-ray spectroscopy and molecular modelling study
    2019.
    DORA PSI
  • Liu X, Vinograd VL, Nichenko S, Kulik DA, Lu X, Winkler B
    Emulation of short-range ordering within the compound energy formalism: application to the calcite-magnesite solid solution
    Calphad. 2019; 64: 115-125. https://doi.org/10.1016/j.calphad.2018.11.012
    DORA PSI
  • Müller P, Karhan K, Krack M, Gerstmann U, Schmidt WG, Bauer M, et al.
    Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
    Journal of Computational Chemistry. 2019; 40(5): 712-716. https://doi.org/10.1002/jcc.25641
    DORA PSI
  • Zhan X, Teplitzky P, Diskin-Posner Y, Sundararajan M, Ullah Z, Chen QC, et al.
    Maximizing property tuning of phosphorus corrole photocatalysts through a trifluoromethylation approach
    Inorganic Chemistry. 2019; 58(9): 6184-6198. https://doi.org/10.1021/acs.inorgchem.9b00436
    DORA PSI
  • Becquart CS, Ngayam Happy R, Olsson P, Domain C
    A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe
    Journal of Nuclear Materials. 2018; 500: 92-109. https://doi.org/10.1016/j.jnucmat.2017.12.022
    DORA PSI
  • Ngayam-Happy R, Cozzo C, Khvostov G, Krack M, Ferroukhi H
    Fuel thermo-mechanical simulations with uncertainty quantification and sensitivity analysis of the OECD/NEA RIA code benchmark using FALCON and URANIE
    In: ANS international conference on best-estimate plus uncertainties methods (BEPU-2018). La Grange Park: American Nuclear Society; 2018:2018-124 (11 pp.).
    DORA PSI
  • Křepel J, Nichenko S, Hombourger B, Pautz A, Prasser M
    Switzerland
    In: Dolan TJ, ed. Molten salt reactors and thorium energy. Cambridge: Elsevier; 2017:725-734. https://doi.org/10.1016/B978-0-08-101126-3.00026-9
    DORA PSI
  • Bocharov D, Chollet M, Krack M, Bertsch J, Grolimund D, Martin M, et al.
    Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
    Progress in Nuclear Energy. 2017; 94: 187-193. https://doi.org/10.1016/j.pnucene.2016.07.017
    DORA PSI
  • Chollet M, Cozzo C, Bertsch J, Martin M, Grolimund D, Samson V-A
    New insights in the fuel grain subdivision during in-plant irradiation up to high burn-up
    Presented at: Water reactor fuel performance meeting 2017 (WRFPM 2017); September 10-14, 2017; Jeju, Korea.
    DORA PSI
  • Chollet M, Krsjak V, Cozzo C, Bertsch J
    Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels
    EPJ Nuclear Sciences and Technologies. 2017; 3: 3 (5 pp.). https://doi.org/10.1051/epjn/2016040
    DORA PSI
  • Cozzo C, Bertsch J, Fave L, Rahman S, Dokhane A, Krack M, et al.
    SiC cladding behavior: experiments and modelling at PSI
    Presented at: Water reactor fuel performance meeting 2017 (WRFPM 2017); September 10-14, 2017; Jeju, Korea.
    DORA PSI
  • Guo Z, Ngayam-Happy R, Krack M, Pautz A
    Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel
    Journal of Nuclear Materials. 2017; 488: 160-172. https://doi.org/10.1016/j.jnucmat.2017.02.043
    DORA PSI
  • Karanki DR, Rahman S, Dang VN, Zerkak O
    Epistemic and aleatory uncertainties in integrated deterministic and probabilistic safety assessment: tradeoff between accuracy and accident simulations
    Reliability Engineering and System Safety. 2017; 162: 91-102. https://doi.org/10.1016/j.ress.2017.01.015
    DORA PSI
  • Kéri A, Dähn R, Krack M, Churakov SV
    Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite
    Environmental Science and Technology. 2017; 51(18): 10585-10594. https://doi.org/10.1021/acs.est.7b01670
    DORA PSI
  • Mukin R, Puragliesi R, Ceuca SC, Austregesilo H, Bousbia Salah A
    Thermal mixing assessment using 3-D thermal-hydraulic and CFD codes
    Presented at: 17th international topical meeting on nuclear reactor thermal hydraulics (NURETH 2017); September 3-8, 2017; Xi'an, China.
    DORA PSI
  • Yin W, Krack M, Li X, Chen L, Liu L
    Periodic continuum solvation model integrated with first-principles calculations for solid surfaces
    Progress in Natural Science: Materials International. 2017; 27(2): 283-288. https://doi.org/10.1016/j.pnsc.2017.03.003
    DORA PSI
  • Bocharov D, Krack M, Kalinko A, Purans J, Rocca F, Ali SE, et al.
    Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride
    In: Grunwaldt J-D, Hagelstein M, Rothe J, eds. 16th international conference on X-ray absorption fine structure (XAFS16). Vol. 712. Journal of physics: conference series. Bristol, Philadelphia: IOP Publishing Ltd; 2016:012009 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012009
    DORA PSI
  • Bocharov D, Chollet M, Krack M, Bertsch J, Grolimund D, Martin M, et al.
    Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations
    In: 16th international conference on X-ray absorption fine structure (XAFS16). Vol. 712. Journal of physics: conference series. Bristol, Philadelphia: IOP Publishing Ltd; 2016:12091 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012091
    DORA PSI
  • Brankov V, Khvostov G, Mikityuk K, Pautz A, Restani R, Abolhassani S, et al.
    Analysis of effects of pellet-cladding bonding on trapping of the released fission gases in high burnup KKL BWR fuels
    Nuclear Engineering and Design. 2016; 305: 559-568. https://doi.org/10.1016/j.nucengdes.2016.06.021
    DORA PSI
  • Brankov V, Khvostov G, Mikityuk K, Pautz A, Wiesenack W
    Characterization of the relocated and dispersed fuel in the Halden reactor project LOCA tests based on gamma scan data
    Nuclear Engineering and Design. 2016; 300: 97-106. https://doi.org/10.1016/j.nucengdes.2015.11.023
    DORA PSI
  • Cozzo C, Ishizaki K, Pouchon MA, Vaucher S
    Developing an in situ EXAFS experiment of microwave-induced gelation
    Journal of Sol-Gel Science and Technology. 2016; 78(3): 507-513. https://doi.org/10.1007/s10971-016-3992-5
    DORA PSI
  • Cozzo C, Epiney A, Canepa S, Ferroukhi H, Zerkak O, Khvostov G, et al.
    Full core LOCA analysis for BWR/6 - methodology and first results
    In: Top Fuel 2016. LWR fuels with enhanced safety and performance. LaGrange Park, IL, USA: American Nuclear Society; 2016:1135-1144.
    DORA PSI
  • Khvostov G, Wiesenack W
    Analysis of selected Halden overpressure tests using the FALCON code
    Nuclear Engineering and Design. 2016; 310: 395-409. https://doi.org/10.1016/j.nucengdes.2016.10.033
    DORA PSI
  • Stirling A, Rozgonyi T, Krack M, Bernasconi M
    Prebiotic NH3 formation: insights from simulations
    Inorganic Chemistry. 2016; 55(4): 1934-1939. https://doi.org/10.1021/acs.inorgchem.5b02911
    DORA PSI
  • Yin W-J, Wen B, Bandaru S, Krack M, Lau MW, Liu L-M
    The effect of excess electron and hole on CO2 adsorption and activation on rutile (110) surface
    Scientific Reports. 2016; 6: 23298 (9 pp.). https://doi.org/10.1038/srep23298
    DORA PSI
  • Bertolus M, Freyss M, Dorado B, Martin G, Hoang K, Maillard S, et al.
    Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
    Journal of Nuclear Materials. 2015; 462: 475-495. https://doi.org/10.1016/j.jnucmat.2015.02.026
    DORA PSI
  • Brankov V, Khvostov G, Mikityuk K, Pautz A, Restani R, Abolhassani S, et al.
    Modeling of axial distribution of released fission gas in KKL BWR fuel rods during base irradiation
    In: TopFuel 2015. Reactor fuel performance. Conference proceedings. Part 1. Brussels: European Nuclear Society; 2015:609-619.
    DORA PSI
  • Canepa S, Krack M, Ferroukhi H, Pautz A
    Scalability benchmarking methodology for hybrid parallel core calculations with the code nTRACER
    In: Mathematics and computations, supercomputing in nuclear applications and Monte Carlo international conference (M&C and SNA and MC 2015). LaGrange Park, IL, USA: American Nuclear Society; 2015:2819-2831.
    DORA PSI
  • Chollet M, Krsjak V, Cozzo C, Bertsch J
    Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels
    In: TopFuel 2015. Reactor fuel performance. Conference proceedings. Part 1. Brussels: European Nuclear Society; 2015:502-509.
    DORA PSI
  • Chollet M, Krack M, Kuzmin A, Bertsch J, Grolimund D, Martin M
    Theoretical modelling of pristine and chromium-doped UO2
    Presented at: E-MRS 2015; May 11-15, 2015; Lille, France.
    DORA PSI
  • Krack M
    On the ground state electronic structure of uranium dioxide
    Physica Scripta. 2015; 90(9): 094014 (7 pp.). https://doi.org/10.1088/0031-8949/90/9/094014
    DORA PSI
  • Krepel J, Brankov V, Mikityuk K
    Selection of initial fuel composition for the ESFR core based on the knowledge of its equilibrium closed cycle parameters
    In: Track 8 - deployment and scenarios. Vienna: International Atomic Energy Agency; 2015:(9 pp.).
    DORA PSI
  • Kriventsev V, Rineiski A, Pfrang W, Perez-Martin S, Mikityuk K, Khvostov G
    Benchmark on behavior of MOX fuel pin under irradiation at nominal power in sodium fast reactor
    In: TopFuel 2015. Reactor fuel performance. Conference proceedings. Part 2. Brussels: European Nuclear Society; 2015:550-559.
    DORA PSI
  • Modin A, Suzuki M-T, Vegelius J, Yun Y, Shuh DK, Werme L, et al.
    5 f-shell correlation effects in dioxides of light actinides studied by O 1s x-ray absorption and emission spectroscopies and first-principles calculations
    Journal of Physics: Condensed Matter. 2015; 27(31): 315503 (8 pp.). https://doi.org/10.1088/0953-8984/27/31/315503
    DORA PSI
  • Ngayam-Happy R, Krack M, Pautz A
    Effects of stoichiometry on the defect clustering in uranium dioxide
    Journal of Physics: Condensed Matter. 2015; 27(45): 455401 (13 pp.). https://doi.org/10.1088/0953-8984/27/45/455401
    DORA PSI
  • Ribeiro F, Khvostov G
    Multi-scale approach to advanced fuel modelling for enhanced safety
    Progress in Nuclear Energy. 2015; 84: 24-35. https://doi.org/10.1016/j.pnucene.2015.03.022
    DORA PSI
  • Stirling A, Rozgonyi T, Krack M, Bernasconi M
    Pyrite in contact with supercritical water: the desolation of steam
    Physical Chemistry Chemical Physics. 2015; 17(26): 17375-17379. https://doi.org/10.1039/c5cp01146a
    DORA PSI
  • Yin W-J, Krack M, Wen B, Ma S-Y, Liu L-M
    CO2 capture and conversion on rutile TiO2(110) in the water environment: insight by first-principles calculations
    Journal of Physical Chemistry Letters. 2015; 6(13): 2538-2545. https://doi.org/10.1021/acs.jpclett.5b00798
    DORA PSI

Contact

Head of Group
Dr. Matthias Krack
Phone: +41 56 310 58 56
Email: matthias.krack@psi.ch