LSM Publication List (since 2013)

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
  • CFD simulation of hydrogen mitigation by a passive autocatalytic recombiner Halouane Y, Dehbi A
    NUCLEAR ENGINEERING AND DESIGN 330, 488 (2018).
    DOI: 10.1016/j.nucengdes.2018.01.018
  • Computational logic with square rings of nanomagnets Arava H, Derlet P, Vijayakumar J, Cui J, Bingham N, Kleibert A, Heyderman L
    NANOTECHNOLOGY 29, 265205 (2018).
    DOI: 10.1088/1361-6528/aabbc3
  • Cross-section adjustment in the fast energy range on the basis of an Asymptotic Progressing nuclear data Incremental Adjustment (APIA) methodology Pelloni S, Rochman D
    ANNALS OF NUCLEAR ENERGY 342, 323 (2018).
    DOI: 10.1016/j.anucene.2018.01.037
  • Examples of Pool-Boiling Simulations Using an Interface Tracking Method Applied to Nucleate Boiling, Departure from Nucleate Boiling and Film Boiling Sato Y, Smith Brian L, Niceno B
    Encyclopedia of Two-Phase Heat Transfer and Flow III (Book) , 225 (2018).
    DOI: 10.1142/9789813229440_0007
  • Micro-plasticity and recent insights from intermittent and small-scale plasticity Maass R, Derlet P M
    ACTA MATERIALIA 143, 338-363 (2018).
    DOI: 10.1016/j.actamat.2017.06.023
  • Multiferroic Magnetic Spirals Induced by Random Magnetic Exchanges Scaramucci A, Shinaoka H, Mostovoy Maxim V, Müller M, Mudry C, Troyer M, Spaldin Nicola A
    PHYSICAL REVIEW X 8, 011005 (2018).
    DOI: 10.1103/PhysRevX.8.011005
  • On the characteristics of the flow and heat transfer in the core bypass region Clifford i, Pecchia M, Puragliesi R, Vasiliev A, Ferroukhi H
    NUCLEAR ENGINEERING AND DESIGN 128, 117 (2018).
    DOI: 10.1016/j.nucengdes.2018.01.039
  • Pool boiling simulation using an interface tracking method: From nucleate boiling to film boiling regime through critical heat flux Sato Y, Niceno B
    INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER 125, 876 (2018).
    DOI: 10.1016/j.ijheatmasstransfer.2018.04.131
  • Thermally-activated stress relaxation in a model amorphous solid and the formation of a system-spanning shear event Derlet P M, Maass R
    ACTA MATERIALIA 143, 205-213 (2018).
    DOI: 10.1016/j.actamat.2017.10.020
Top

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
  • Coupled spin- 12 ladders as microscopic models for non-Abelian chiral spin liquids Huang P, Chen J, Feiguin Adrian E, Chamon C, Mudry C
    PHYSICAL REVIEW B 95, 144413 (2017).
    DOI: 10.1103/PhysRevB.95.144413
  • Damage cluster distributions in numerical concrete at the mesoscale Yilmaz Okan, Derlet Peter Michael, Molinari JeanFrancois
    PHYSICAL REVIEW E 95, 043002 (2017).
    DOI: 10.1103/PhysRevE.95.043002
  • Linking macroscopic rejuvenation to nano-elastic fluctuations in a metallic glass Ross Perry, Kuchemann Stefan, Derlet Peter M, Yu HaiBin, Arnold Walter, Liaw Peter, Samwer Konrad, Maass Robert
    ACTA MATERIALIA 138, 111-118 (2017).
    DOI: 10.1016/j.actamat.2017.07.043
  • Model of chiral spin liquids with Abelian and non-Abelian topological phases Chen J, Mudry C, Chamon C, Tsvelik AM
    PHYSICAL REVIEW B 96, 224420 (2017).
    DOI: 10.1103/PhysRevB.96.224420
  • 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
  • Remanent Magnetization: Signature of Many-Body Localization in Quantum Antiferromagnets Ros V, Müller M
    PHYSICAL REVIEW LETTERS 118, 237202 (2017).
    DOI: 10.1103/PhysRevLett.118.237202
  • 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).
  • Thermal processing and enthalpy storage of a binary amorphous solid: A molecular dynamics study Derlet Peter M, Maass Robert
    JOURNAL OF MATERIALS RESEARCH 32, 2668-2679 (2017).
    DOI: 10.1557/jmr.2017.251
  • Weyl-type topological phase transitions in fractional quantum Hall like systems Kourtis S, Neupert T, Mudry C, Sigrist M, Chen W
    PHYSICAL REVIEW B 96, 205117 (2017).
    DOI: 10.1103/PhysRevB.96.205117
Top

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
  • Computational fluid dynamics study of pressurized thermal shock phenomena in the reactor pressure vessel Sharabi M, González-Albuixech VF, Lafferty N, Niceno B, Niffenegger M
    NUCLEAR ENGINEERING AND DESIGN 299, 136 (2016).
    DOI: 10.1016/j.nucengdes.2015.10.014
  • Critical stress statistics and a fold catastrophe in intermittent crystal plasticity Derlet P M, Maass R
    PHYSICAL REVIEW E 94, 033001 (2016).
    DOI: 10.1103/PhysRevE.94.033001
  • Erratum: Wire deconstructionism of two-dimensional topological phases [Phys. Rev. B 90 , 205101 (2014)] Neupert T, Chamon C, Mudry C, Thomale R
    PHYSICAL REVIEW B 93, 039905 (2016).
    DOI: 10.1103/PhysRevB.93.039905
  • Heavy going Mudry C
    NATURE PHYSICS 12, 895 (2016).
    DOI: 10.1038/nphys3798
  • 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
  • Local structural excitations in model glass systems under applied load Swayamjyoti S, Loeffler J F, Derlet P M
    PHYSICAL REVIEW B 93, 144202 (2016).
    DOI: 10.1103/PhysRevB.93.144202
  • Non-Abelian topological spin liquids from arrays of quantum wires or spin chains Huang P, Chen J, Gomes Pedro RS, Neupert T, Chamon C, Mudry C
    PHYSICAL REVIEW B 93, 205123 (2016).
    DOI: 10.1103/PhysRevB.93.205123
  • 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
  • Strain-induced structural instability in FeRh Aschauer Ulrich, Braddell Roisin, Brechbuhl Sonia A, Derlet Peter M, Spaldin Nicola A
    PHYSICAL REVIEW B 94, 014109 (2016).
    DOI: 10.1103/PhysRevB.94.014109
  • 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
  • The stress statistics of the first pop-in or discrete plastic event in crystal plasticity Derlet P M, Maass R
    JOURNAL OF APPLIED PHYSICS 120, 225101 (2016).
    DOI: 10.1063/1.4971871
  • Wire constructions of Abelian topological phases in three or more dimensions Iadecola T, Neupert T, Chamon C, Mudry C
    PHYSICAL REVIEW B 93, 195136 (2016).
    DOI: 10.1103/PhysRevB.93.195136
  • Wire deconstructionism of two-dimensional topological phases (vol 90, 205101, 2014) Neupert Titus, Chamon Claudio, Mudry Christopher, Thomale Ronny
    PHYSICAL REVIEW B 93, 039905 (2016).
    DOI: 10.1103/PhysRevB.93.039905
Top

2015

  • Anderson localization and the topology of classifying spaces Morimoto T, Furusaki A, Mudry C
    PHYSICAL REVIEW B 91, 235111 (2015).
    DOI: 10.1103/PhysRevB.91.235111
  • Benchmark on behavior of MOX fuel pin under irradiation at nominal power in sodium fast reactor Kriventsev V, Rineiski A, Prang W, Perez-Martin S, Mikityuk K, Khvostov G
    TopFuel 2015: Reactor Fuel Performance (Sep 13-17, 2015, Zuerich, Switzerland) , (2015).
  • Breakdown of the topological classification Z for gapped phases of noninteracting fermions by quartic interactions Morimoto T, Furusaki A, Mudry C
    PHYSICAL REVIEW B 92, 125104 (2015).
    DOI: 10.1103/PhysRevB.92.125104
  • 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).
Top

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
  • Local structural excitations in model glasses Swayamjyoti S, Loeffler J F, Derlet P M
    PHYSICAL REVIEW B 89, 224201 (2014).
    DOI: 10.1103/PhysRevB.89.224201
  • Simulation of flow in the secondary side of a steam generator bundle Mukin RV, Dehbi A
    CFD4NRS-5: Proceedings of the OECD/NEA & IAEA Workshop on Computational Fluid Dynamics for Nuclear Safety Research, ETH Zuerich, Switzerland, Sep. 9-11, 2014 1, 1 (2014).
  • 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
  • Small-scale plasticity: Insights into dislocation avalanche velocities Maass Robert, Derlet Peter M, Greer Julia R
    SCRIPTA MATERIALIA 69, 586-589 (2013).
    DOI: 10.1016/j.scriptamat.2013.07.005