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Analysis of the U L<sub>3</sub>-edge X-ray absorption spectra in UO<sub>2</sub> using molecular dynamics simulations
Bocharov, D., Chollet, M., Krack, M., Bertsch, J., Grolimund, D., Martin, M., … Kotomin, E. (2017). Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations. Progress in Nuclear Energy, 94, 187-193. https://doi.org/10.1016/j.pnucene.2016.07.017
New insights in the fuel grain subdivision during in-plant irradiation up to high burn-up
Chollet, M., Cozzo, C., Bertsch, J., Martin, M., Grolimund, D., & Samson, V. A. (2017). New insights in the fuel grain subdivision during in-plant irradiation up to high burn-up (p. (9 pp.). Presented at the Water reactor fuel performance meeting 2017 (WRFPM 2017). .
Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels
Chollet, M., Krsjak, V., Cozzo, C., & Bertsch, J. (2017). Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels. EPJ Nuclear Sciences and Technologies, 3, 3 (5 pp.). https://doi.org/10.1051/epjn/2016040
SiC cladding behavior: experiments and modelling at PSI
Cozzo, C., Bertsch, J., Fave, L., Rahman, S., Dokhane, A., Krack, M., … Pytel, M. (2017). SiC cladding behavior: experiments and modelling at PSI (p. (10 pp.). Presented at the Water reactor fuel performance meeting 2017 (WRFPM 2017). .
Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel
Guo, Z., Ngayam-Happy, R., Krack, M., & Pautz, A. (2017). Atomic-scale effects of chromium-doping on defect behaviour in uranium dioxide fuel. Journal of Nuclear Materials, 488, 160-172. https://doi.org/10.1016/j.jnucmat.2017.02.043
Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite
Kéri, A., Dähn, R., Krack, M., & Churakov, S. V. (2017). Combined XAFS spectroscopy and ab initio study on the characterization of iron incorporation by montmorillonite. Environmental Science and Technology, 51(18), 10585-10594. https://doi.org/10.1021/acs.est.7b01670
Periodic continuum solvation model integrated with first-principles calculations for solid surfaces
Yin, W., Krack, M., Li, X., Chen, L., & Liu, L. (2017). Periodic continuum solvation model integrated with first-principles calculations for solid surfaces. Progress in Natural Science: Materials International, 27(2), 283-288. https://doi.org/10.1016/j.pnsc.2017.03.003
Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride
Bocharov, D., Krack, M., Kalinko, A., Purans, J., Rocca, F., Ali, S. E., & Kuzmin, A. (2016). Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride. In J. D. Grunwaldt, M. Hagelstein, & J. Rothe (Eds.), Journal of physics: conference series: Vol. 712. 16th international conference on X-ray absorption fine structure (XAFS16) (p. 012009 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012009
Interpretation of the U L<sub>3</sub>-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations
Bocharov, D., Chollet, M., Krack, M., Bertsch, J., Grolimund, D., Martin, M., … Kotomin, E. (2016). Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations. In Journal of physics: conference series: Vol. 712. 16th international conference on X-ray absorption fine structure (XAFS16) (p. 12091 (4 pp.). https://doi.org/10.1088/1742-6596/712/1/012091
Developing an in situ EXAFS experiment of microwave-induced gelation
Cozzo, C., Ishizaki, K., Pouchon, M. A., & Vaucher, S. (2016). Developing an in situ EXAFS experiment of microwave-induced gelation. Journal of Sol-Gel Science and Technology, 78(3), 507-513. https://doi.org/10.1007/s10971-016-3992-5
The effect of excess electron and hole on CO&lt;sub&gt;2&lt;/sub&gt; adsorption and activation on rutile (110) surface
Yin, W. J., Wen, B., Bandaru, S., Krack, M., Lau, M. W., & Liu, L. M. (2016). The effect of excess electron and hole on CO2 adsorption and activation on rutile (110) surface. Scientific Reports, 6, 23298 (9 pp.). https://doi.org/10.1038/srep23298
Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
Bertolus, M., Freyss, M., Dorado, B., Martin, G., Hoang, K., Maillard, S., … Behera, R. K. (2015). Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation. Journal of Nuclear Materials, 462, 475-495. https://doi.org/10.1016/j.jnucmat.2015.02.026
Scalability benchmarking methodology for hybrid parallel core calculations with the code nTRACER
Canepa, S., Krack, M., Ferroukhi, H., & Pautz, A. (2015). 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) (pp. 2819-2831). American Nuclear Society.
Positron annihilation spectroscopy study of lattice defects in non-irradiated doped and un-doped fuels
Chollet, M., Krsjak, V., Cozzo, C., & Bertsch, J. (2015). 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 (pp. 502-509). European Nuclear Society.
Theoretical modelling of pristine and chromium-doped UO<sub>2</sub>
Chollet, M., Krack, M., Kuzmin, A., Bertsch, J., Grolimund, D., & Martin, M. (2015). Theoretical modelling of pristine and chromium-doped UO2. Presented at the E-MRS 2015. Lille, France.
On the ground state electronic structure of uranium dioxide
Krack, M. (2015). On the ground state electronic structure of uranium dioxide. Physica Scripta, 90(9), 094014 (7 pp.). https://doi.org/10.1088/0031-8949/90/9/094014
Selection of initial fuel composition for the ESFR core based on the knowledge of its equilibrium closed cycle parameters
Krepel, J., Brankov, V., & Mikityuk, K. (2015). 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 (p. (9 pp.). International Atomic Energy Agency.
5 <em>f</em>-shell correlation effects in dioxides of light actinides studied by O 1s x-ray absorption and emission spectroscopies and first-principles calculations
Modin, A., Suzuki, M. T., Vegelius, J., Yun, Y., Shuh, D. K., Werme, L., … Butorin, S. M. (2015). 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, 27(31), 315503 (8 pp.). https://doi.org/10.1088/0953-8984/27/31/315503
Effects of stoichiometry on the defect clustering in uranium dioxide
Ngayam-Happy, R., Krack, M., & Pautz, A. (2015). Effects of stoichiometry on the defect clustering in uranium dioxide. Journal of Physics: Condensed Matter, 27(45), 455401 (13 pp.). https://doi.org/10.1088/0953-8984/27/45/455401
Pyrite in contact with supercritical water: the desolation of steam
Stirling, A., Rozgonyi, T., Krack, M., & Bernasconi, M. (2015). Pyrite in contact with supercritical water: the desolation of steam. Physical Chemistry Chemical Physics, 17(26), 17375-17379. https://doi.org/10.1039/c5cp01146a