Materials science simulations in the Division of Materials Physics

Materials physics simulations in the Division of Materials Physics

Open positions Open PhD position, deadline Aug 15, 2020

In the closely collaborating simulation groups of Prof. Kai Nordlund and Prof. Flyura Djurabekova we simulate ion, electron, neutron and plasma irradiation effects, electrical arcing and other nonequilibrium effects in all classes of materials. The work is done in close collaboration with experimental groups in the same department and worldwide. Much of the work is done as part of the international collaboration networks asssociated with the big science facilities ITER, CERN and FAIR.

In recent years, the work has resulted on average in about 30 international refereed publications and 3 PhD theses annually.

This page summarizes the activities of the simulation teams.

Parts of the activities of the team are part of the HIP technology programme
Simulation meetings
Simuteam open calendar
Group internal wiki pages


  • Publications of Kai Nordlund
  • Publications of Antti Kuronen [PDF]
  • Publications of Flyura Djurabekova [from HIP pages]


    Materials Science simulations

    Person Position Scientic interests
    Prof. Kai Nordlund Team leader Computational materials physics
    Dr Antti Kuronen University lecturer Computational materials physics; medical physics
    Dr. Fredric Granberg Postdoc Fusion and fission reactor materials
    Dr. Pekko Kuopanportti Postdoc Metal interfaces
    Dr. Etienne Hodile Postdoc Fusion reactor materials
    Morten Nagel PhD student ODS steels
    Alvaro Lopez PhD student Nanostructures on surfaces
    Jesper Byggmästar PhD student Fusion and fission reactor materials
    Emil Levo PhD student Dislocations in metals
    Ali Hamedani Visiting PhD student Machine learning interaction models
    Otto Lindblom Part-time student (with Dr. Tommy Ahlgren) Fusion reactor materials
    Aslak Fellman Summer student Fusion reactor materials
    Daniel Holmberg Summer student FeCr surfaces and interfaces
    Mikael De Meulder Summer student Plasticity of nanoceramics

    HIP technology project

    Prof. Flyura Djurabekova Professor, Group leader (HIP) Surface damage in particle accelerator materials; Nanoclusters in solids
    Anders Korsbäck PhD student Electric breakdown in CLIC structures
    Ekaterina Baibuz PhD student Particle physics materials
    Mihkel Veske PhD student Particle physics materials
    Henrique Vasquez Muinos PhD student Swift heavy ions effects on materials
    Anton Saressalo PhD student Dislocation dynamics
    Christoffer Fridlund PhD student Ion beam processing of transistors
    Ville Jantunen PhD student Swift heavy ion effects in materials
    Jyri Kimari PhD student Neural networks
    Zhipeng Zhou PhD student (cotutelle with Xi'an Jiaotong Univ) Electrical arcing
    Risto Toijala Part-time student Ion beam processing of transistors
    Jonna Romppainen Part-time student Particle physics materials
    Oliver Flinck Summer student Ion beam processing of transistors

    Graduated members and former postdocs

    Person Left group;
    last known position
    Interests while in group
    Dr Jura Tarus 2004;
    IT Centre for Science CSC, group leader
    Radiation effects in semiconductors
    Dr. Jussi Sillanpää 2000;
    Medical Physicist, San Francisco
    Stopping power modelling
    Dr Emppu Salonen 2003;
    Lecturer, Aalto university
    Fusion reactor materials; carbon nanotubes
    Dr Jarkko Peltola 2003;
    Product development, Varian Medical Systems
    Stopping power of ions and clusters
    Dr Janne Nord 2004;
    Product development, Varian Medical Systems
    Irradiation effects in compound semiconductors; potential development
    Dr Jonas Frantz 2004;
    Consultant, Accenture
    Dr Petra Träskelin 2007;
    Postdoc, Gothenburg, Sweden
    Surface reactions in fusion reactor divertors
    Dr Tommi Järvi 2009;
    European Patent Office, The Hague, Belgium
    Nanocluster deposition
    Dr Kristoffer Meinander 2009;
    Postdoc, University of Helsinki
    Nanoclusters (both simulation and experiment)
    Dr Niklas Juslin 2010;
    Assistant Research Professor, Univ. Tennessee
    Potential development, fusion reactor materials
    Dr. Antti Tolvanen 2010;
    Product Development, Emirates, Dubai
    Ion irradiation of carbon nanotubes
    Dr. Helga Timko 2011;
    Staff scientist, CERN
    Particle accelerator materials
    Dr. Ari Harjunmaa 2011;
    Postdoc, Germany
    Dr. Katharina Vörtler 2011;
    Postdoc, Univ. Wisconsin
    Radiation effects in W, Fe and FeCr
    Dr. Eero Holmström 2012;
    Postdoc, Aalto University
    Quantum molecular dynamics; damage in Si detectors
    Dr Olli Pakarinen 2013;
    Postdoc, Univ. Tennessee
    Nanoclusters in solids; ion tracks
    Dr. Marie Backman 2013;
    Postdoc, Univ. Tennessee
    Nanostructures in Si materials
    Dr. Aarne Pohjonen 2013;
    Postdoc, University of Oulu
    Particle physics materials
    Dr. Lotta Mether 2014;
    CERN Research fellow
    Molecule deposition
    Dr Arkady Krasheninnikov
    Group leader, HZDR, Rossendorf, Germany
    Carbon nanostructures, low-dimensional materials
    Dr. Ane Lasa 2014;
    Postdoc, Oak Ridge National Laboratory
    Fusion reactor materials
    Dr Juha Samela 2015;
    Director, Pivotal Ltd.
    Cratering and sputtering
    Dr Jani Kotakoski 2015;
    Docent, Assistant professor (University of Vienna)
    Carbon and BN nanosystems, nitrogen under pressure
    Dr. Mohammad Wali Ullah 2015;
    Postdoc, Oak Ridge National Laboratory
    GaN and High-entropy alloys
    Dr. Harriet Åhlgren 2015;
    Postdoc, University of Nottingham, UK
    Carbon nanostructures
    Dr. Konstantin Avchachov 2015;
    Radiation effects and phase transitions in metals
    Dr. Aleksi Leino 2015;
    Oak Ridge National Laboratory
    Nanocrystals in silica
    Dr. Zhenxing Wang 2015;
    Xi'an Jiaotong University
    Particle physics materials
    Dr. Stefan Parviainen 2016;
    University of Rouen
    Particle physics materials
    Dr. Jussi Polvi 2016; AitoSolutions Ltd. Fusion reactor materials
    Dr. Krister Henriksson 2017; Space Systems Finland Ltd. Fusion and fission reactor materials
    Dr Carolina Björkas 2017; Svenska Normallyceum Potential development, fusion reactor materials
    Dr. Wei Ren 2017; Danfoss Ltd. Nanowires, nanocarbon
    Dr. Laura Bukonte 2018; Murata ltd. Fusion reactor materials
    Dr. Andrey Ilinov 2018; Surface nanostructures
    Dr. Elnaz Safi 2018; self-employed Fusion reactor materials
    Dr. Simon Vigonski 2019 Milrem Robotics Ltd.
    Dr. Andrea Sand (née Meinander) 2020 Associate professor (Aalto University) 1.1.2021-
    Dr. Vahur Zadin 2018 Professor, Tartu University
    Dr. Ville Jansson 2019 Particle physics materials
    Dr. Andreas Kyritsakis 2020 Associate professor, Tartu university
    Dr. Junlei Zhao 2020 Postdoc, Schenzen university

    Summary of main projects

    The projects are listed in reverse chronological from when they were started.

    Topic: Irradiation effects in nanowires
    Duration: 2008-
    People: Flyura Djurabekova, Antti Kuronen, Kai Nordlund, Andrey Ilinov, Wei Ren, Mohammad Wali Ullah
    Description: We study how ion beams can be used to dope or modify the mechanical and optical properties of nanowires, as well as the basic physics of damage production and sputtering from nanowires.
    Key references: S. Hoilijoki, E. Holmström, and K. Nordlund, J. Appl. Phys. 110, 043540 (2011)
    W. Ren, A. Kuronen, and K. Nordlund, Phys. Rev. B 86, 104114 (2012)
    G. Greaves et al., Phys. Rev. Lett. 111, 065504 (2013),
    Topic: Swift heavy ion effects in materials
    Duration: 2008-
    People: Flyura Djurabekova, Kai Nordlund, Aleksi Leino
    Description: We are examining the fundamental mechanisms of how swift heavy ions (i.e. ion irradiation conditions with electronic stopping powers exceeding about 1 keV/ion) produce ion tracks in materials, and also the closely related issue of this can be used to modify nanoclusters embedded in solids.
    Key references: P. Kluth et al, Phys. Rev. Lett. 101, 175503 (2008)
    M. Ridgway et al, Phys. Rev. Lett. 110, 245502 (2008)
    A. A. Leino et al, Materials Research Letters 2, 37 (2014)
    Topic: Processing of organic materials
    Duration: 2007-2013
    People: Jussi Polvi, Petri Luukkonen, Tommi Järvi, Kai Nordlund
    Description: Organic polymeric materials such as polyethylene and cellulose can be processed with irradiation and supercritical fluids. Using reactive interatomic potentials like the Stuart extension of the Brenner potential, we are examining how the properties of polymeric materials can be modified.
    Key references: J. Polvi et al., J. Phys. Chem. B 116, 13932 (2012)
    J. Polvi and K. Nordlund, J. Appl. Phys. 115, 023521 (2014).
    Topic: Particle physics materials
    Duration: 2007-
    People: Flyura Djurabekova, Stefan Parviainen, Vahur Zadin, Ville Jansson, Avaz Ruzibaev, Kai Nordlund
    Description: The development of particle physics requires accelerators which produce particle beams with increasingly high energy and intensity. This leads unavoidably to increasingly large demands on the materials surrounding the particle beam. In our HIP theory programme activity we examine the fundamental mechanisms by which the damage in accelerator components form, with the aim to use the increased understanding to design materials and components which withstand the damage optimally well. To enable simulation of electrical arcing, we developed a new concurrent multiscale electrodynamics - molecular dynamics method.
    More information: HIP technology project pages
    Topic: Embedded nanoclusters
    Duration: 2007-
    People: Flyura Djurabekova, Marie Backman, Kai Nordlund, Olli Pakarinen, Aleksi Leino
    Description: Small nanocrystals dispersed in dielectric matrices are prospective composite materials for Si-based optoelectronics and solid-state memory applications. Using molecular dynamics methods, we are constructing atomistic models of nanoclusters in solids, and then examining their further processing by laser annealing or ion irradiation. We also examine the radiation hardness of the silica matrix itself both under keV and MeV swift heavy ion irradiation.
    Key references: F. Djurabekova and K. Nordlund, Phys. Rev. B 77 (2008) 115325;
    P. Kluth et al, Phys. Rev. Lett. 101, 175503 (2008)
    M. Backman, F. Djurabekova et al, Phys. Rev. B 80, 144109 (2009).
    Topic: Nanoindentation
    Duration: 2006-
    People: Antti Kuronen, Bernhard Reischl, Kai Nordlund
    Description: Nanoindentation, i.e. pressing a nanoscale needle against surfaces, enables analysis and modification of material surfaces on the atomistic scale. We are using computer simulation to examine nanoindentation, especially focusing on the mechanisms of materials modification.
    Key references: D. Chrobak, K. Nordlund, and R. Nowak, Phys. Rev. Lett. 98 (2007) 045502.
    Topic: Carbon nanotubes
    Duration: 2000-
    People: Arkady Krasheninnikov (left group 2013), Kai Nordlund, Jani Kotakoski, Wei Ren
    Description: Carbon nanostructures are in many ways very exciting materials. From a basic physics viewpoint they are interesting in that they essentially provide a completely one-dimensional electron system. The very high elastic strength and interesting electronic and optical properties also show great promise for practical application. We are examining how defects introduced by ion irradiation could be used to modify the atomic structure, and hence mechanical and electronic properties of nanostructures.
    Key references: K. Nordlund, J. Keinonen, and T. Mattila, Phys. Rev. Lett. 77, 699 (1996)
    Krasheninnikov, Nordlund, Keinonen, Phys. Rev. B 65 (2002) 164523
    Åström, Krasheninnikov, Nordlund, Phys. Rev. Lett. 93 (2004) 215503
    Sun, Banhart, Krasheninnikov, Rodriguez-Manzo, Ajayan, Science 312 (2006) 1199
    L. Sun, A. V. Krasheninnikov, T. Ahlgren, K. Nordlund, and F. Banhart, Phys. Rev. Lett. 101, 156101 (2008);
    J. A. Rodr'iguez-Manzo, I. Janowska, C. Pham-Huu, A. Tolvanen, A. V. Krasheninnikov, K. Nordlund, and F. Banhart, Small (2009)
    J. Kotakoski, C. Mangler and J. C. Meyer, Nat. Commun. 5, 4991 (2014).
    Topic: Nanoclusters
    Duration: 1999-
    People: Flyura Djurabekova, Antti Kuronen, Kai Nordlund, Junlei Zhao
    Description: Nanoclusters, i.e. agglomerates of typically 10 - 100000 atoms, show great promise for enabling the manufacturing of new kinds of materials. We are examining the basic processes occuring when nanoclusters form, are deposited on surfaces, and the properties of nanoclusters embedded in a bulk,
    Key references: Zimmermann, Yeadon, Ghaly, Nordlund, Gibson, Averback, Herr, Samwer, Phys. Rev. Lett. 83 (1999) 1163.
    Frantz, Nordlund, Phys. Rev. B. 67, 075415 (2002)
    Peltola, Nordlund, Phys. Rev. B 68, 035419 (2003)
    Frantz, Nordlund, Jahma, Koponen, Phys. Rev. B 71 (2004) 075411
    K. Meinander, T. T. Järvi, and K. Nordlund, Appl. Phys. Lett. 89 (2006) 253109
    E. Kesälä, A. Kuronen, and K. Nordlund, Phys. Rev. B 75, 174121 (2007).
    C. Cassidy et al., Sci. Rep. 3, 3083 (2013)
    Topic: Fusion reactor materials
    Duration: 1998-
    People: Carolina Björkas, Niklas Juslin, Katharina Vörtler, Kai Nordlund, Ane Lasa, Andrea Meinander
    Description: One of the main remaining challenges to developing a commercially viable fusion reactor is finding a material which can withstand the enormous radiation load in the divertor part of the reactor. To this end, we are examining the radiation tolerance of both carbon- and heavy-metal-based candidate materials for divertors. We are also studying the radiation damage tolerance of FeCr alloys as model materials for special reactor material steels.
    Key references: Salonen, Nordlund, Tarus, Ahlgren, Keinonen, Wu, Phys. Rev. B 60 (1999) R14005.
    Salonen, Nordlund, Keinonen, Wu, Europhys. Lett. 52 (2000) 504.
    Salonen, Nordlund, Keinonen, Wu, Phys. Rev. B 63 (2001) 195415.
    Träskelin, Salonen, Nordlund, Krasheninnikov, Keinonen, J. Appl. Phys. 93 1826 (2003) Henriksson, Nordlund, Krasheninnikov, Keinonen, Appl. Phys. Lett. 87 (2005) 163113
    Björkas, Vörtler, Nordlund, Phys. Rev. B (Rapid comm.) 74 (2006) 140103.
    C. Björkas et al., New J. Phys. 11, 123017 (2009)
    A. Lasa, S. K. Tähtinen, and K. Nordlund, EPL 105, 25002 (2014)
    Topic: Fundamental structure of liquids and solids
    Duration: 1997-2005
    People: Kai Nordlund, Yinon Ashkenazy (UIUC), Bob Averback (UIUC)
    Description: In 1992 A. V. Granato [Phys. Rev. Lett. 68, 974] published a model which predicts that interstitials have surprisingly high concentrations in metals close to the melting point, and that this has a close connection with the properties of liquids. Using extensive MD simulations we have observed the spontaneous formation of Frenkel pairs in metals, and from this information deduced the interstitial formation entropy and enthalpy. The high value we find strongly supports the Granato model. We have also showed that the strings in liquids (as described by Schober, Glotzer and others) can be considered to be manifestations of the interstitials in the Granato model.
    Key references: Nordlund, Averback, Phys.Rev. Lett. 80 (1998) 4201
    K. Nordlund, Y. Ashkenazy, R. S. Averback and A. V. Granato, Europhys. Lett. 71 (2005) 625.
    Topic: Diffuse x-ray scattering
    Duration: 1996-2010
    People: Kai Nordlund, Eero Holmström, Hartmut Metzger (Grenoble)
    Description: One of the very few experimental tools which directly probe the atomic structure of defects in solids is diffuse x-ray scattering (DXS). Although it in principle is a powerful tool in that it can detect the symmetry of the strain field of any defect, its use has been somewhat hampered by the difficulty of interpreting the signal coming from any but the most simple defectt types. To this end, we have developed an atomistic simulation method which can predict the DXS from any defect configuration in any crystal. In combination with experiments we have used the method to analyze the structure and stability of the interstitial and stacking faults in Si.
    Key references: Nordlund, Partyka, Averback, Robinson, Ehrhart, J. Appl. Phys. 88 (2000) 2278.
    Partyka, Zhong, Nordlund, Averback, Robinson, Ehrhart, Phys. Rev. B 64 (2001) 235207
    Nordlund, Beck, Metzger, Patel, Appl. Phys. Lett. 76 (2000) 846
    Nordlund, J. Appl. Phys. 91, 2978 (2002).
    M.-I. Richard, T. H. Metzger, V. Holy, and K. Nordlund, Phys. Rev. Lett. 99 (2007) 225504
    Topic: Semiconductors
    Duration: 1996-
    People: Eero Holmström, Antti Kuronen, Kai Nordlund, Karsten Albe (TU Darmstadt)
    Description: Ion implantation is widely used in semiconductor manufacturing. We are examining the basic physics of how damage is produced and can be annealed in Si, Ge and compound semiconductors. An important part of this work is development interatomic potential models for compound semiconductors such as GaAs and GaN suitable for simulations of nonequilibrium phenomena.
    Key references: Nordlund, Ghaly, Averback, Caturla, Diaz de la Rubia, Tarus, Phys. Rev. B 57 (1998) 7556.
    Kyuno, Cahill, Averback, Tarus, Nordlund, Phys. Rev. Lett. 83 (1999) 4788.
    Nordlund, Peltola, Nord, Keinonen, Averback, J. Appl. Phys. 90 (2001) 1710.
    Nordlund, Peltola, Nord, Keinonen, Averback, J. Appl. Phys. 90, 1710 (2001) Nord, Nordlund, Keinonen, Phys. Rev. B 65, 165329 (2002)
    Nord, Albe, Erhart, Nordlund, J. Phys: Cond. Matter 15, 5649 (2003).
    Nord, Nordlund, Keinonen, Phys. Rev. B 68, 184104 (2003).
    Look, Farlow, Reunchan, Limpijumnong, Zhang and Nordlund, Phys. Rev. Lett. 95 (2005) 225502
    Topic: Radiation damage in metals
    Duration: 1996-
    People: Kai Nordlund, Krister Henriksson, A. E. Sand, F. Granberg
    Description: We are examining the mechanisms by which ions and neutrons produce damage in metals. This is an old and broad topic, and our studies have focused mainly on two aspects; elucidating the role of surfaces on damage production, and examining ion beam mixing effects. We have also looked at cluster emission from heat spikes, on cluster stopping effects, and ordering/disordering in irradiated metal alloys, and have developed potentials and are studying cascades in FeCr as a model material for high-chromium steels. We developed the first ever interatomic potential for stainless steel, i.e. the ternary Fe-Cr-C system. We are also working on dislocation mobility in metals.
    More information: Animations; even more animations
    Key references: Nordlund, Zhong, Wei, Averback: Phys. Rev. B. 57 (1998) 13965
    Nordlund, Keinonen, Ghaly, Averback: Nature 398 (1999) 49
    Nordlund and Gao, Appl. Phys. Lett. 74 (1999) 2720
    Bringa, Nordlund, Keinonen, Phys. Rev. B 64 (2001) 235426
    Nordlund, Henriksson, Keinonen, Appl. Phys. Lett.79 (2001) 3624
    Olsson, Wallenius, Domain, Nordlund, Malerba, Phys. Rev. B 72 (2005) 214119
    K. O. E. Henriksson, C. Björkas, and K. Nordlund, J. Phys. Condens. Matt. 25, 445401 (2013)
    A. E. Sand, S. L. Dudarev, and K. Nordlund, EPL 103, 46003 (2013).
    Topic: Graphite and graphene surface defects
    Duration: 1994-1996, 2001-
    People: Arkady Krasheninnikov (left group2013), Jani Kotakoski, Harriet Åhlgren, Kai Nordlund
    Description: In studying ion irradiation of graphite surfaces back around 1995, we found other things a new defect type where an extra atom has entered the graphite surface layer, forming a stable adatom like defect. This "D3" defect may explain some of the experimentally seen hillocks on graphite. After a hiatus of many years, we are now examining the energetics and mobility of this and other defects in graphite and graphene in greater detail
    More information: Animations
    Key references: Nordlund, Mattila, Keinonen, Phys. Rev. Lett. 77 (1996) 699
    Lehtinen, Foster, Ayuela, Krasheninnikov, Nordlund, and Nieminen, Phys. Rev. Lett. 91, 017202 (2003)
    A. V. Krasheninnikov, P.O. Lehtinen, A.S. Foster, P. Pyykko, and R. M. Nieminen, Phys. Rev. Lett. 102 (2009) 126807.
    Topic: Ion depth distributions, stopping powers
    Duration: 1992-2003
    People: Jarkko Peltola, Jussi Sillanpää, Kai Nordlund, Martti Puska (HUT)
    Description: We have developed the first widely applicable ion range calculation code fully based on molecular dynamics algorithms "MDRANGE". At low ion energies (less than 100 eV/amu or so) it is more accurate than any BCA method. The standard version can use any non-local electronic stopping such as the ZBL model. Recently we have developed physically well motivated local electronic stopping models for channeling directions in semiconductors.

    The active development of MDRANGE has stopped for now, but we continue maintaining and distributing the code and using it in applications.

    More information: Range calculations ; MDRANGE
    Key references: Nordlund, Comput. Mater. Sci. 448 (1995) 448
    Sillanpää et al., Phys. Rev. B 63 (2000) 134113
    Peltola, Nordlund, Keinonen, Nucl. Instr. Meth. Phys. Res. B 212, 118 (2003)
    Topic: Gamma-ray induced Doppler Broadening
    Duration: 1989-1994
    People: Antti Kuronen, Juhani Keinonen, Kai Nordlund
    Description: When a sample is irradiated with thermal neutrons, some nuclei capture a neutron, go into an exited state and decay from this state by emitting gamma-ray cascades. When a nucleus emits a gamma quantum it gets kicked out of its lattice position, whence the second gamma particle emitted will have a Doppler-broadened energy. We developed a molecular dynamics method to study this "GRID" process, enabling analysis of both nuclear lifetimes and solid state interatomic potentials.
    Key references: Keinonen, Kuronen, Tikkanen, Borner, Jolie, Ulbig, Kessler, Nieminen, Puska, Seitsonen, Phys. Rev. Lett. 67 (1991) 3692
    Raman, Jurney, Warner, Kuronen, Keinonen, Nordlund, Millener, Phys. Rev. C. 50 (1994) 682

    Other information

  • Animation gallery

  • Some information on ion range calculations