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
MMM Projects
Software projects
- CP2K – The MMM group supports the
- Development of the open-source CP2K program package
- Generation and maintenance of the Goedecker-Teter-Hutter (GTH) pseudopotential database
- Code quality assurance by running several CP2K regression testers on the PSI compute cluster Merlin6
- Release process of CP2K
- CP2K foundation
- Latest CP2K review paper
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
MMM Group Members
Deputy Head of LMS / Group leader
Multiscale Materials Modelling Group >>
Building/Room: OHSA/D07
MMM Publication List
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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
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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
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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
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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
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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.
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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
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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
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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
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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
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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
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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
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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
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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.
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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
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Kéri AG
Mechanism of metal uptake by clay minerals ― X-ray spectroscopy and molecular modelling study
2019.
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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
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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
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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
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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
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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.).
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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
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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
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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.
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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
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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.
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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
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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
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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
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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.
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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
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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
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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
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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
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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
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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
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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.
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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
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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
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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
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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
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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.
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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.
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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.
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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.
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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
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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.
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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
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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
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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
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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
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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