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Sergei Dudarev

Dr Sergei Dudarev
Visiting Professor

Department of Materials
University of Oxford
16 Parks Road
Oxford OX1 3PH

Tel: +44 1865 273777 (reception)
Tel: +44 1235 465203 (Culham Centre for Fusion Energy)

Fax: +44 1235 466256 (Culham Centre for Fusion Energy)

Summary of Interests

Materials Modelling Group Leader at Culham Centre for Fusion Energy (CCFE), Co-Chair, European Fusion Development Agreement (EFDA) Materials Group

  1. Multiscale mathematical models for fusion and fission nuclear materials. 
  2. Density functional and electronic-structure based methods for modelling defect structures in metals and alloys. 
  3. Langevin dynamics and dislocation dynamics models, models for radiation induced microstructures and effects of irradiation on physical properties of materials.
  4. Spin-lattice dynamics, magnetic potentials, effects of magnetism on mechanical properties of alloys and steels.

Current Research Projects

Magnetic origin of phase precipitations and kinetic phase transformations in irradiated Fe-Cr alloys from ab-initio modelling
Dr. M.Y. Lavrentiev*, Professor S.L. Dudarev*, Dr. D. Nguyen-Manh*
Developing predictive models for Fe-Cr -based ferritic/martensitic steels, which are candidate structural materials for fusion and advanced fission power generation, requires formulating controlled approximations and efficient algorithms for large-scale atomistic modeling. Understanding the stability and dynamics of Fe-Cr alloy system at high temperature under irradiation is a formidable challenge for computational materials science because magnetic fluctuations involving the constituent elements of the alloy result in complex point-defect behavior and phase transformations occurring in the high temperature limit. In this project, we investigate two approaches (many-body Stoner tight-binding Hamiltonian and Magnetic Cluster Expansion) based on first-principles spin-polarized density functional theory (DFT) calculations which address the frustrated magnetic behavior in this system (Supported by EURATOM/EFDA, *CCFE)

Brittle-ductile transitions in BCC metals for fusion power applications
Dr D.E.J. Armstrong, Dr. E. Tarleton, Professor S.G. Roberts, Dr. A.J. Wilkinson, Professor S.L. Dudarev*
The project investigates the brittle-to-ductile transition in tungsten and iron-chromium alloys up to 12%Cr (all these metals are the basis for proposed fusion power plant alloys). Pre-cracked miniature bend specimens of single crystals and polycrystalline materials are fracture tested in the temperature range 77 - 450K. The effect of dislocation motion around the crack tips on fracture stress is examined, and modelled using dynamic-dislocation simulations. Funded by EPSRC and CCFE. (*EURATOM/CCFE)

2 public active projects

Research Publications

L.M. Peng, S.L. Dudarev, M.J. Whelan, High-Energy Electron Diffraction and Microscopy (Oxford University Press, 2004, in paperback 2011)

P.-W. Ma, S.L. Dudarev, C.H. Woo, SPILADY: a Spin Lattice Dynamics Simulation Program, website:


M.E.A. Coury, S.L. Dudarev, W.M.C. Foulkes, A.P. Horsfield, P.-W. Ma, J.S. Spencer, Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals, Physical Review B93 (2016) 075101

F. Körmann P.-W. Ma, S.L. Dudarev, Jörg Neugebauer, Impact of magnetic fluctuations on lattice excitations in fcc nickel, J. Phys.: Condens. Matter 28 (2016) 076002

Z. Mitura and S.L. Dudarev, Algorithms for determining the phase of RHEED oscillations, J. Appl. Cryst. 48 (2015) 1927

F. Hofmann, D.R. Mason, J.K. Eliason, A.A. Maznev, K.A. Nelson, S.L. Dudarev, Non-Contact Measurement of Thermal Diffusivity in Ion-Implanted Nuclear Materials, Sci. Repts 5 (2015) 16042

T.D. Swinburne, S.L. Dudarev, Phonon drag force acting on a mobile crystal defect: Full treatment of discreteness and nonlinearity, Phys. Rev. B 92, 134302 (2015)

X. Yi, A.E. Sand, D.R. Mason, M.A. Kirk, S.G. Roberts, K. Nordlund and S.L. Dudarev, Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades, EPL, 110 (2015) 36001

F. Hofmann, D. Nguyen-Manh, M.R. Gilbert, C.E. Beck, J.K. Eliason, A.A. Maznev, W. Liu, D.E.J. Armstrong, K.A. Nelson, S.L. Dudarev, Lattice swelling and modulus change in a helium-implanted tungsten alloy: X-ray micro-diffraction, surface acoustic wave measurements, and multiscale modelling, Acta Materialia 89 (2015) 352–363

P.-W. Ma, S.L. Dudarev, Constrained density functional for noncollinear magnetism, Physical Review B 91, 054420 (2015)

J.S. Wrobel, D. Nguyen-Manh, M.Y. Lavrentiev, M. Muzyk, S.L. Dudarev, Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys, Physical Review B 91, 024108 (2015)

T.D. Swinburne, S.L. Dudarev, A.P. Sutton, Classical mobility of highly mobile crystal defects, PRL 113 (2014) 215501

M.Y. Lavrentiev, J.S. Wrobel, D. Nguyen-Manh, S.L. Dudarev, Magnetic and thermodynamic properties of face-centered cubic Fe–Ni alloys, Phys.Chem.Chem.Phys., 16 (2014) 16049

S.L. Dudarev, K. Arakawa, X. Yi, Z. Yao, M.L. Jenkins, M.R. Gilbert, P.M. Derlet, Spatial ordering of nano-dislocation loops in ion-irradiated materials, Journal of Nuclear Materials 455 (2014) 16–20

F. Koermann, A.A.H. Breidi, S. L. Dudarev, N. Dupin, G. Ghosh, T. Hickel, P. Korzhavyi, J. A. Munoz, I. Ohnuma, Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling, Phys. Status Solidi B 251, No. 1, 53–80 (2014)

A. E. Sand, S. L. Dudarev, K. Nordlund, High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws, EPL, 103 (2013) 46003

M-C Marinica, L. Ventelon, M R Gilbert, L Proville, S L Dudarev, J Marian, G Bencteux and F Willaime, Interatomic potentials for modelling radiation defects and dislocations in tungsten, J. Phys.: Condens. Matter 25 (2013) 395502

S.L. Dudarev, Density Functional Theory Models for Radiation Damage, Annual Review of Materials Research 43 (2013) 35-61

 T.D Swinburne, S.L. Dudarev, S.P. Fitzgerald, M.R. Gilbert, A.P. Sutton, Theory and simulation of the diffusion of kinks on dislocations in bcc metals, Phys. Rev. B 87, 064108 (2013)

M.R. Gilbert, S.L. Dudarev, S. Zheng, L.W. Packer, J.-Ch. Sublet, An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation, Nucl. Fusion 52, 083019 (2012)

P.-W. Ma, S.L. Dudarev, Longitudinal magnetic fluctuations in Langevin spin dynamics, Phys.  Rev. B86, 054416 (2012)

M.Y. Lavrentiev, K. Mergia, M. Gjoka, D. Nguyen-Manh, G. Apostolopoulos, S.L. Dudarev, Magnetic cluster expansion simulation and experimental study of high temperature magnetic properties of Fe–Cr alloys, J. Phys.: Condens. Matter 24, 326001 (2012)

S.P. Fitzgerald, S. Aubry, S.L. Dudarev, W. Cai, Dislocation dynamics simulation of Frank-Read sources in anisotropic α-Fe, Modelling Simul. Mater. Sci. Eng. 20, 045022 (2012)

P.-W Ma, S.L. Dudarev, C.H. Woo, Spin-lattice-electron dynamics simulations of magnetic materials, Physical Review B85, 184301 (2012)

P.-W. Ma, S.L. Dudarev, C.-H. Woo, Spin-lattice dynamics model for magnon-phonon-electron heat transfer on a million atom scale, Journal of Applied Physics 111, 07D114 (2012) 

N. Baluc, J.-L. Boutard, S.L. Dudarev, M. Rieth et al., Review on the EFDA work programme on nano-structured ODS RAF steels, Journal of Nuclear Materials 417, 149 (2011) 

P. M. Derlet, M.R. Gilbert, S.L. Dudarev, Simulating dislocation loop internal dynamics and collective diffusion using stochastic differential equations, Physical Review B84, 134109 (2011)

M.Y. Lavrentiev, R. Soulairol, C.-C. Fu, D. Nguyen-Manh, S.L. Dudarev, Noncollinear magnetism at interfaces in iron-chromium alloys: The ground states and finite-temperature configurations, Physical Review B84, 144203 (2011)

M. Muzyk, D. Nguyen-Manh, K. J. Kurzydlowski, N. L. Baluc, and S. L. Dudarev, Phase stability, point defects, and elastic properties of W-V and W-Ta alloys, Physical Review B84, 104115 (2011)

S. Aubry, S.P. Fitzgerald, S.L. Dudarev, and W. Cai, Equilibrium shape of dislocation shear loops in anisotropic α-Fe, Modelling and Simulation in Materials Science and Engineering 19 (2011) 065006

J.-L. Boutard, S.L. Dudarev and M. Rieth, Modelling structural and plasma-facing materials for fusion power plants: Recent advances and outstanding issues in the EURATOM fusion materials programme, Journal of Nuclear Materials 417 (2011) 1042 

M. Rieth, J.-L. Boutard, S.L. Dudarev et al., Review of the EFDA programme on tungsten materials technology and science, Journal of Nuclear Materials 417 (2011) 463  

M.Y. Lavrentiev, D. Nguyen-Manh, S.L. Dudarev, Magnetic Cluster Expansion model for chromium precipitates in Fe-Cr alloys, Solid State Phenomena 172-174 (2011) 1002-1007

S. Chiesa, P.M. Derlet, S.L. Dudarev and H. Van Swygenhoven, Optimization of the magnetic potential for α-Fe, J. Phys.: Condens. Matter 23 (2011) 206001

P.-W. Ma, S.L. Dudarev, Langevin spin dynamics, Physical Review B83 (2011) 134418

M.Y. Lavrentiev, S.L. Dudarev, D, Nguyen-Manh, Magnetic Cluster Expansion model for high-temperature magnetic properties of iron and iron-chromium alloys, Journal of Applied Physics 109 (2011) 07E123

M. Rieth, J.-L. Boutard, S.L. Dudarev, E. Materna-Morris, J. Major, Fe-Cr-V ferritic steels for possible nuclear applications, Journal of Nuclear Materials 409 (2011) 140

P.-W. Ma, S.L. Dudarev, A.A. Semenov, C.H. Woo, Temperature for a dynamic spin ensemble, Physical Review E82 (2010) 031111

S.L. Dudarev, M.R. Gilbert, K. Arakawa, H. Mori, Z. Yao, M.L. Jenkins, P.M. Derlet, Langevin model for real-time Brownian dynamics of interacting nano-defects in irradiated metals, Physical Review B81 (2010) 224107

M.Y. Lavrentiev, D. Nguyen-Manh, S.L. Dudarev, Magnetic Cluster Expansion model for bcc-fcc transitions in Fe and Fe-Cr alloys, Physical Review B81 (2010) 184202

M.R. Gilbert, S.L. Dudarev, Ab-initio multi-string Frenkel-Kontorova model for a b=a/2[111] screw dislocation in bcc iron, Philosophical Magazine 90 (2010) 1035-1061

S. Chiesa, M.R. Gilbert, S.L. Dudarev, P.M. Derlet, H. Van Swygenhoven, The non-degenerate core structure of a ½<111> screw dislocation in bcc transition metals modelled using Finnis-Sinclair potentials: the necessary and sufficient conditions, Philosophical Magazine 89 (2009) 3235-3243

S. Chiesa, P.M. Derlet, S.L. Dudarev, Dumbbell interstitial defects in bcc Fe: Harmonic and anharmonic contributions, Physical Review B79 (2009) 214109

S.L. Dudarev, J.-L. Boutard, R. Lässer, M.J. Caturla, P.M. Derlet, M. Fivel, C.-C. Fu, M.Y. Lavrentiev, L. Malerba, M. Mrovec, D. Nguyen-Manh, K. Nordlund, M. Perlado, R. Schäublin, H. Van Swygenhoven, D. Terentyev, J. Wallenius, D. Weygand, F. Willaime, The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals, Journal of Nuclear Materials 386-388 (2009) 1-7

P.-W. Ma, C.H. Woo, S.L. Dudarev, Large-scale simulation of spin-lattice dynamics in ferromagnetic iron, Physical Review B78 (2008) 024434

S.P. Fitzgerald, S.L. Dudarev, Dislocation pile-ups in Fe at high temperature, Proceedings of the Royal Society (London) A464 (2008) 2549-2559

S.L. Dudarev, R. Bullough, P.M. Derlet, Effect of the alpha-gamma phase transition on the stability of dislocation loops in bcc iron, Physical Review Letters 100 (2008) 135503

S.L. Dudarev, The non-Arrhenius migration of interstitial defects in bcc transition metals, Comptes Rendus Physique 9 (2008) 409-417

S. L. Dudarev, P.M. Derlet, Interatomic potentials for materials with interacting electrons, Journal of Computational Materials Design 14 (2008) Supplement 1, 129-140

P. M. Derlet, D. Nguyen-Manh, S.L. Dudarev, Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals, Physical Review B76 (2007)054107

S.L. Dudarev, P.M. Derlet, C.H. Woo, Driven mobility of self-interstitial defects under electron irradiation, Nuclear Instruments and Methods B256 (2007) 253-259

M.Y. Lavrentiev, R. Drautz, D. Nguyen-Manh, T. P. C. Klaver, S. L. Dudarev, Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system, Physical Review B75 (2007) 014208

P.M. Derlet, S.L. Dudarev, Million-atom molecular dynamics simulations of magnetic iron, Progress in Materials Science 52 (2007) 299-318

D. Nguyen-Manh, A. Horsfield, S.L. Dudarev, Self-interstitial atom defects in bcc transition metals: group-specific trends, Physical Review B73 (2006) 020101

S.L. Dudarev, P.M. Derlet, A "magnetic" interatomic potential for molecular dynamics simulations, Journals of Physics: Condensed Matter 17 (2005) 7097-7118; please also see the addendum where a couple of minus signs are missing in the table: Journal of Physics Condensed Matter 19 (2007) 239001

Z. Zhou, M.L. Jenkins, S.L. Dudarev, A.P. Sutton, M.A. Kirk, Simulations of weak-beam diffraction contrast images of dislocation loops by the many-beam Howie-Basinski equations, Philosophical Magazine 86 (2005) 4851-4881

T. S. Hudson, S.L. Dudarev, M.-J. Caturla, A. P. Sutton, Effects of Elastic Interactions on Post-Cascade Radiation Damage Evolution in Kinetic Monte Carlo Simulations, Philosophical Magazine 85 (2005) 661-675

S.L. Dudarev, A.A. Semenov, C.H. Woo, Segregation of voids in a spatially heterogeneous dislocation microstructure, Physical Review B70 (2004) 094103

T. S. Hudson, S.L. Dudarev, A.P. Sutton, Confinement of interstitial cluster diffusion by oversized solute atoms, Proceedings of the Royal Society (London) A460 (2004) 2457–2475

S.L. Dudarev, Coherent motion of interstitial defects in a crystalline material, Philosophical Magazine 83 (2003) 3577

S.L. Dudarev, Thermal mobility of interstitial defects in irradiated materials, Physical Review B65 (2002) 224105

S.L. Dudarev, M.R.Castell, G.A.Botton, C.Muggelberg, G.A.D.Briggs, A.P.Sutton, D.T.Goddard, Understanding STM images and EELS spectra of oxides with strongly correlated electrons: a comparison of nickel and uranium oxides, Micron 31 (2000) 363-372

S.L. Dudarev, L.-M. Peng, S.Y. Savrasov, J.-M. Zuo, Correlation effects in the ground state charge density of Mott insulating NiO: a comparison of ab-initio calculations and high-energy electron diffraction measurements, Physical Review B61 (2000) 2506-2512

M.R.Castell, S.L. Dudarev, G.A.D.Briggs, A.P. Sutton, Unexpected differences in the surface electronic structure of NiO and CoO observed by STM and explained by first principles theory, Physical Review B59 (1999) 7342-7345

M.R. Castell, C. Muggelberg, S.L. Dudarev, A.P.Sutton, G.A.D.Briggs, D.T.Goddard, Imaging insulating oxides by elevated-temperature STM, Appl. Phys. A66 (1998) S963-S967

Z.Mitura, S.L. Dudarev, M.J.Whelan, The phase of RHEED oscillations, Physical Review B57 (1998) 6309-6312

S.L. Dudarev, G.A. Botton, S.Y. Savrasov, D. Szotek, W.M. Temmerman, A.P. Sutton, Electronic structure and elastic properties of strongly correlated metal oxides from first principles: a combined LSDA+U, LDA-SIC and EELS study of UO2 and NiO, physica status solidi a166 (1998) 429-444

S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Electron energy loss spectra and the structural stability of nickel oxide: an LSDA+U study, Physical Review B57 (1998) 1505-1509

S.L. Dudarev, A.I. Liechtenstein, M.R. Castell, G.A.D. Briggs, A.P. Sutton, Surface States on NiO (100) and the Origin of the Contrast Reversal in Atomically Resolved Scanning Tunnelling Microscope Images, Physical Review B56 (1997) 4900-4908

S.L. Dudarev, Incoherent Scattering of Electrons by a Crystal Surface, Micron 28 (1997) 139-158

M.R. Castell, P.L. Wincott, N.G. Condon, C. Muggelberg, G. Thornton, S.L. Dudarev, A.P.Sutton and G.A.D. Briggs, Atomic Resolution STM of a System with Strongly Correlated Electrons: the NiO (001) Surface Structure and Defect Sites, Physical Review B55 (1997) 7859-7863

L.-M. Peng, G. Ren, S.L. Dudarev, M.J. Whelan, Debye-Waller Factors and Absorptive Scattering Factors of Elemental Crystals, Acta Crystallographica A52 (1996) 456 - 470

L.-M. Peng, G. Ren, S.L. Dudarev, M.J. Whelan, Robust Parametrization of Elastic and Absorptive Electron Atomic Scattering Factors, Acta Crystallographica A52 (1996) 257 - 276

S.L. Dudarev, L.-M. Peng, M.J. Whelan, The Doyle-Turner Representation of the Optical Potential for RHEED Calculations, Surface Science 330 (1995) 86 - 100

S.L. Dudarev, P. Rez, M.J. Whelan, Theory of Electron Backscattering from Crystals, Physical Review B51 (1995) 3397 - 3412

S.L. Dudarev, D.D. Vvedensky, M.J. Whelan, Statistical Treatment of Dynamical Electron Diffraction from Growing Surfaces, Physical Review B50 (1994) 14525 -14537

S.L. Dudarev, M.J. Whelan, Surface Resonance Scattering of High Energy Electrons, Physical Review Letters 72 (1994) 1032-1035

S.L. Dudarev, L.-M. Peng, M.J. Whelan, Correlations in Space and Time, and Dynamical Diffraction of High Energy Electrons by Crystals, Physical Review B48 (1993) 13408 - 13429

S.L. Dudarev, L.-M.Peng, M.J. Whelan, The Effect of the Surface on Thermal Diffuse Intensities in RHEED, Proceedings of the Royal Society A440 (1993) 567 - 588

E.E. Gorodnichev, S.L. Dudarev, D.B. Rogozkin, Coherent Backscattering of Waves from a Random Medium: Exact Solution of the Albedo Problem, Physics Letters A144 (1990) 48-54