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**KTH Royal Institute of Technology**

*SE-100 44 Stockholm Sweden +46 8 790 60 00*

[1]

Q. Yang and P. Olsson, "Identification and evolution of ultrafine precipitates in Fe-Cu alloys by first-principles modeling of positron annihilation," *Acta Materialia*, vol. 242, 2023.

[2]

M. Lindroos *et al.*, "Micromechanical modeling of single crystal and polycrystalline UO2 at elevated temperatures," *Journal of Nuclear Materials*, vol. 573, pp. 154127, 2023.

[3]

A. De Backer *et al.*, "Modelling the primary damage in Fe and W : influence of the short-range interactions on the cascade properties: Part 2 -multivariate multiple linear regression analysis of displacement cascades: Journal of nuclear materials (vol 549, 152887, 2021)," *Journal of Nuclear Materials*, vol. 580, 2023.

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Q. Yang *et al.*, "A combined experimental and theoretical study of small and large vacancy clusters in tungsten," *Journal of Nuclear Materials*, vol. 571, 2022.

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D. R. Costa *et al.*, "Coated ZrN sphere-UO_{2} composites as surrogates for UN-UO_{2} accident tolerant fuels," *Journal of Nuclear Materials*, vol. 567, pp. 153845, 2022.

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H. Liu *et al.*, "Compatibility of UN with refractory metals (V, Nb, Ta, Cr, Mo and W): An ab initio approach to interface reactions and diffusion behavior," *Journal of Nuclear Materials*, vol. 560, pp. 153482-153482, 2022.

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Q. Yang *et al.*, "Cu precipitation in electron-irradiated iron alloys for spent-fuel canisters," *Journal of Nuclear Materials*, vol. 572, 2022.

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D. Bathellier *et al.*, "Effect of cationic chemical disorder on defect formation energies in uranium-plutonium mixed oxides," *Journal of Applied Physics*, vol. 132, no. 17, pp. 175103, 2022.

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D. R. Costa *et al.*, "Interface interactions in UN-X-UO2 systems (X = V, Nb, Ta, Cr, Mo, W) by pressure-assisted diffusion experiments at 1773 K," *Journal of Nuclear Materials*, vol. 561, pp. 153554-153554, 2022.

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D. Bathellier *et al.*, "A new heat capacity law for UO2, PuO2 and (U,Pu)O-2 derived from molecular dynamics simulations and useable in fuel performance codes," *Journal of Nuclear Materials*, vol. 549, 2021.

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E. Toijer, P. A. T. Olsson and P. Olsson, "Ab initio modelling of intergranular fracture of nickel containing phosphorus : Interfacial excess properties," *Nuclear Materials and Energy*, vol. 28, 2021.

[12]

H. Liu *et al.*, "Accommodation and diffusion of Nd in uranium silicide - U3Si2," *Journal of Nuclear Materials*, vol. 547, 2021.

[13]

J. S. Wrobel *et al.*, "Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys," *Computational materials science*, vol. 194, 2021.

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Q. Yang and P. Olsson, "Full energy range primary radiation damage model," *Physical Review Materials*, vol. 5, no. 7, 2021.

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C. S. Becquart *et al.*, "Modelling the primary damage in Fe and W : Influence of the short range interactions on the cascade properties: Part 1-Energy transfer," *Journal of Nuclear Materials*, vol. 547, 2021.

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A. De Backer *et al.*, "Modelling the primary damage in Fe and W : influence of the short-range interactions on the cascade properties: Part 2 – multivariate multiple linear regression analysis of displacement cascades," *Journal of Nuclear Materials*, vol. 549, 2021.

[17]

L. Malerba, P. Olsson and J. Zhao, "Multiscale modelling for fusion and fission materials : The M4F project," *Nuclear Materials and Energy*, vol. 29, pp. 101051, 2021.

[18]

D. R. Costa *et al.*, "Oxidation of UN/U2N3-UO2 composites : an evaluation of UO(2 )as an oxidation barrier for the nitride phases," *Journal of Nuclear Materials*, vol. 544, 2021.

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M. R. Gilbert *et al.*, "Perspectives on multiscale modelling and experiments to accelerate materials development for fusion," *Journal of Nuclear Materials*, vol. 554, 2021.

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E. Toijer *et al.*, "Solute-point defect interactions, coupled diffusion, and radiation-induced segregation in fcc nickel," *Physical Review Materials*, vol. 5, no. 1, 2021.

[21]

L. G. Gonzalez Fonseca *et al.*, "Application of SPS in the fabrication of UN and (U,Th)N pellets from microspheres," *Journal of Nuclear Materials*, vol. 536, 2020.

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L. Messina *et al.*, "Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys," *Acta Materialia*, vol. 191, pp. 166-185, 2020.

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D. R. Costa *et al.*, "UN microspheres embedded in UO2 matrix : An innovative accident tolerant fuel," *Journal of Nuclear Materials*, vol. 540, 2020.

[24]

H. Liu *et al.*, "Choosing the correct strong correlation correction for U3Si2 : Influence of magnetism," *Journal of Nuclear Materials*, vol. 527, 2019.

[25]

G. Bonny *et al.*, "The impact of alloying elements on the precipitation stability and kinetics in iron based alloys : An atomistic study," *Computational materials science*, vol. 161, pp. 309-320, 2019.

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C. S. Becquart *et al.*, "A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe," *Journal of Nuclear Materials*, vol. 500, pp. 92-109, 2018.

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N. Castin *et al.*, "Advanced atomistic models for radiation damage in Fe-based alloys : Contributions and future perspectives from artificial neural networks," *Computational materials science*, vol. 148, pp. 116-130, 2018.

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A. Bakaev *et al.*, "Effect of isotropic stress on dislocation bias factor in bcc iron : an atomistic study," *Philosophical Magazine*, vol. 98, no. 1, pp. 54-74, 2018.

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S. Middleburgh *et al.*, "Solution of hydrogen in accident tolerant fuel candidate material : U3Si2," *Journal of Nuclear Materials*, vol. 501, pp. 234-237, 2018.

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G. Bonny *et al.*, "Density functional theory-based cluster expansion to simulate thermal annealing in FeCrW alloys," *Philosophical Magazine*, vol. 97, no. 5, pp. 299-317, 2017.

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N. Castin *et al.*, "Improved atomistic Monte Carlo models based on ab-initio -trained neural networks : Application to FeCu and FeCr alloys," *Physical Review B*, vol. 95, no. 21, 2017.

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G. Bonny *et al.*, "Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels," *Journal of Nuclear Materials*, vol. 484, pp. 42-50, 2017.

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L. Messina *et al.*, "Introducing ab initio based neural networks for transition-rate prediction in kinetic Monte Carlo simulations," *Physical Review B*, vol. 95, no. 6, 2017.

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M. Chiapetto *et al.*, "Nanostructure evolution of neutron-irradiated reactor pressure vessel steels: Revised Object kinetic Monte Carlo model," *Nuclear Instruments and Methods in Physics Research Section B : Beam Interactions with Materials and Atoms*, vol. 393, pp. 105-109, 2017.

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T. Schuler *et al.*, "Transport properties of C and O in UN fuels," *Physical Review B*, vol. 95, no. 9, 2017.

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P. Olsson, C. S. Becquart and C. Domain, "Ab initio threshold displacement energies in iron," *Materials Research Letters*, vol. 4, no. 4, pp. 219-225, 2016.

[37]

D. A. Lopes, A. Claisse and P. Olsson, "Ab-initio study of C and O impurities in uranium nitride," *Journal of Nuclear Materials*, vol. 478, pp. 112-118, 2016.

[38]

L. Messina *et al.*, "An object kinetic Monte Carlo model for the microstructure evolution of neutron-irradiated reactor pressure vessel steels," *Physica Status Solidi (a) applications and materials science*, vol. 213, no. 11, pp. 2974-2980, 2016.

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A. Claisse *et al.*, "GGA plus U study of uranium mononitride : A comparison of the U-ramping and occupation matrix schemes and incorporation energies of fission products," *Journal of Nuclear Materials*, vol. 478, pp. 119-124, 2016.

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A. De Backer *et al.*, "Primary damage in tungsten using the binary collision approximation, molecular dynamic simulations and the density functional theory," *Physica Scripta*, vol. T167, 2016.

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L. Messina *et al.*, "Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron," *Physical Review B*, vol. 93, no. 18, 2016.

[42]

A. Claisse *et al.*, "Transport properties in dilute UN(X) solid solutions (X = Xe, Kr)," *Physical Review B*, vol. 94, no. 17, 2016.

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Z. Chang *et al.*, "Anomalous bias factors of dislocations in bcc iron," *Journal of Nuclear Materials*, vol. 461, pp. 221-229, 2015.

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Z. Chang *et al.*, "Assessment of the dislocation bias in fcc metals and extrapolation to austenitic steels," *Journal of Nuclear Materials*, vol. 465, 2015.

[45]

J. Ejenstam *et al.*, "Microstructural stability of Fe–Cr–Al alloys at 450–550 °C," *Journal of Nuclear Materials*, vol. 457, pp. 291-297, 2015.

[46]

N. Sandberg *et al.*, "Modeling of the magnetic free energy of self-diffusion in bcc Fe," *Physical Review B. Condensed Matter and Materials Physics*, vol. 92, no. 18, 2015.

[47]

L. Messina, L. Malerba and P. Olsson, "Stability and mobility of small vacancy-solute complexes in Fe-MnNi and dilute Fe-X alloys : A kinetic Monte Carlo study," *Nuclear Instruments and Methods in Physics Research Section B : Beam Interactions with Materials and Atoms*, vol. 352, pp. 61-66, 2015.

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C. Roedl *et al.*, "Wurtzite silicon as a potential absorber in photovoltaics : Tailoring the optical absorption by applying strain," *Physical Review B. Condensed Matter and Materials Physics*, vol. 92, no. 4, 2015.

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L. Messina *et al.*, "Exact ab initio transport coefficients in bcc Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys," *Physical Review B. Condensed Matter and Materials Physics*, vol. 90, no. 10, pp. 104203, 2014.

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J. B. Piochaud *et al.*, "First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy," *Physical Review B. Condensed Matter and Materials Physics*, vol. 89, no. 2, pp. 024101, 2014.

[51]

Z. Chang *et al.*, "Multiscale calculation of dislocation bias in fcc Ni and bcc Fe model lattices," *Nuclear Instruments and Methods in Physics Research Section B : Beam Interactions with Materials and Atoms*, 2014.

[52]

D. Costa *et al.*, "Vacancy migration energy dependence on local chemical environment in Fe-Cr alloys : A Density Functional Theory study," *Journal of Nuclear Materials*, vol. 452, no. 1-3, pp. 425-433, 2014.

[53]

L. Messina, Z. Chang and P. Olsson, "Ab initio modelling of vacancy-solute dragging in dilute irradiated iron-based alloys," *Nuclear Instruments and Methods in Physics Research Section B : Beam Interactions with Materials and Atoms*, vol. 303, pp. 28-32, 2013.

[54]

Z. Chang *et al.*, "Dislocation bias factors in fcc copper derived from atomistic calculations," *Journal of Nuclear Materials*, vol. 441, no. 1-3, pp. 357-363, 2013.

[55]

A. Claisse and P. Olsson, "First-principles calculations of (Y, Ti, O) cluster formation in body centred cubic iron-chromium," *Nuclear Instruments and Methods in Physics Research Section B : Beam Interactions with Materials and Atoms*, vol. 303, pp. 18-22, 2013.

[56]

M. Pukari, P. Olsson and N. Sandberg, "He, Kr and Xe diffusion in ZrN : An atomic scale study," *Journal of Nuclear Materials*, vol. 438, no. 1/3, pp. 7-14, 2013.

[57]

P. Olsson, J. Vidal and D. Lincot, "Ab initio study of II-(VI)(2) dichalcogenides," *Journal of Physics : Condensed Matter*, vol. 23, no. 40, pp. 405801, 2011.

[58]

D. Terentyev *et al.*, "Further development of large-scale atomistic modelling techniques for Fe-Cr alloys," *Journal of Nuclear Materials*, vol. 409, no. 2, pp. 167-175, 2011.

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C. Pareige *et al.*, "Kinetic study of phase transformation in a highly concentrated Fe-Cr alloy : Monte Carlo simulation versus experiments," *Acta Materialia*, vol. 59, no. 6, pp. 2404-2411, 2011.

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C. J. Ortiz *et al.*, "Simulation of defect evolution in electron-irradiated dilute FeCr alloys," *Journal of Nuclear Materials*, vol. 417, no. 1-3, pp. 1078-1081, 2011.

[61]

L. Malerba *et al.*, "Ab initio calculations and interatomic potentials for iron and iron alloys : Achievements within the Perfect Project," *Journal of Nuclear Materials*, vol. 406, no. 1, pp. 7-18, 2010.

[62]

P. Olsson, T. P. C. Klaver and C. Domain, "Ab initio study of solute transition-metal interactions with point defects in bcc Fe," *Physical Review B. Condensed Matter and Materials Physics*, vol. 81, no. 5, pp. 054102, 2010.

[63]

T. P. C. Klaver *et al.*, "Benchmarking FeCr empirical potentials against density functional theory data," *Modelling and Simulation in Materials Science and Engineering*, vol. 18, no. 7, pp. 075004, 2010.

[64]

L. Malerba *et al.*, "Comparison of empirical interatomic potentials for iron applied to radiation damage studies," *Journal of Nuclear Materials*, vol. 406, no. 1, pp. 19-38, 2010.

[65]

R. Ngayam-Happy *et al.*, "Isochronal annealing of electron-irradiated dilute Fe alloys modelled by an ab initio based AKMC method Influence of solute-interstitial cluster properties," *Journal of Nuclear Materials*, vol. 407, no. 1, pp. 16-28, 2010.

[66]

F. Djurabekova *et al.*, "Kinetics versus thermodynamics in materials modeling : The case of the di-vacancy in iron," *Philosophical Magazine*, vol. 90, no. 19, pp. 2585-2595, 2010.

[67]

J. Vidal *et al.*, "Strong Interplay between Structure and Electronic Properties in CuIn(S, Se)(2) : A First-Principles Study," *Physical Review Letters*, vol. 104, no. 5, 2010.

[68]

P. Olsson, "Ab initio study of interstitial migration in Fe-Cr alloys," *Journal of Nuclear Materials*, vol. 386-88, no. C, pp. 86-89, 2009.

[69]

D. Terentyev and P. Olsson, "Aspects Of Radiation Damage Effects In Fe-Cr Alloys From The Point Of View Of Atomistic Modeling," *PROBLEMS OF ATOMIC SCIENCE AND TECHNOLOGY*, no. 4, pp. 68-79, 2009.

[70]

D. Terentyev, P. Olsson and L. Malerba, "Diffusion of 3D-migrating self-interstitial clusters in diluted and concentrated Fe-Cr alloys," *Journal of Nuclear Materials*, vol. 386-88, no. C, pp. 140-142, 2009.

[71]

P. Olsson, C. Domain and J.-F. Guillemoles, "Ferromagnetic Compounds for High Efficiency Photovoltaic Conversion : The Case of AlP:Cr," *Physical Review Letters*, vol. 102, no. 22, pp. 227204, 2009.

[72]

G. Bonny *et al.*, "Numerical prediction of thermodynamic properties of iron-chromium alloys using semi-empirical cohesive models : The state of the art," *Journal of Nuclear Materials*, vol. 385, no. 2, pp. 268-277, 2009.

[73]

D. J. Hepburn, G. J. Ackland and P. Olsson, "Rescaled potentials for transition metal solutes in α-iron," *Philosophical Magazine*, vol. 89, pp. 3393-3411, 2009.

[74]

C. Pareige, C. Domain and P. Olsson, "Short- and long-range orders in Fe-Cr : A Monte Carlo study," *Journal of Applied Physics*, vol. 106, no. 10, 2009.

[75]

D. Terentyev *et al.*, "Formation of stable sessile interstitial complexes in reactions between glissile dislocation loops in bcc Fe," *Journal of Nuclear Materials*, vol. 382, no. 2-3, pp. 126-133, 2008.

[76]

D. Terentyev *et al.*, "On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe-Cr alloys : Atomistic study and comparison with resistivity recovery experiments," *Computational materials science*, vol. 43, no. 4, pp. 1183-1192, 2008.

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D. A. Terentyev *et al.*, "Self-trapped interstitial-type defects in iron," *Physical Review Letters*, vol. 100, no. 14, 2008.

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C. Björkas *et al.*, "Simulation of displacement cascades in Fe90Cr10 using a two band model potential," *Journal of Nuclear Materials*, vol. 372, no. 2-3, pp. 312-317, 2008.

[79]

J. Rousset *et al.*, "Structure and Optoelectronics of Electrodeposited Cadmium Ditelluride (CdTe(2))," *Chemistry of Materials*, vol. 20, no. 20, pp. 6550-6555, 2008.

[80]

P. Olsson, C. Domain and J. Wallenius, "Ab initio study of Cr interactions with point defects in bcc Fe," *Physical Review B. Condensed Matter and Materials Physics*, vol. 75, no. 1, pp. 014110, 2007.

[81]

D. Terentyev *et al.*, "Characterization of dislocation loops and chromium-rich precipitates in ferritic iron-chromium alloys as means of void swelling suppression," *Journal of Nuclear Materials*, vol. 362, no. 2-3, pp. 167-173, 2007.

[82]

T. P. C. Klaver, P. Olsson and M. W. Finnis, "Interstitials in FeCr alloys studied by density functional theory," *Physical Review B. Condensed Matter and Materials Physics*, vol. 76, no. 21, pp. 214110, 2007.

[83]

J. Wallenius *et al.*, "Simulation of thermal ageing and radiation damage in Fe-Cr," *Nuclear Instruments and Methods in Physics Research Section B : Beam Interactions with Materials and Atoms*, vol. 255, no. 1, pp. 68-74, 2007.

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D. A. Terentyev *et al.*, "Displacement cascades in Fe-Cr : A molecular dynamics study," *Journal of Nuclear Materials*, vol. 349, no. 1-2, pp. 119-132, 2006.

[85]

D. Terentyev *et al.*, "Effect of the interatomic potential on the features of displacement cascades in alpha-Fe : A molecular dynamics study," *Journal of Nuclear Materials*, vol. 351, no. 03-jan, pp. 65-77, 2006.

[86]

P. Olsson, I. A. Abrikosov and J. Wallenius, "Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys," *Physical Review B. Condensed Matter and Materials Physics*, vol. 73, no. 10, pp. 104416, 2006.

[87]

A. E. Kissavos *et al.*, "Total energy calculations for systems with magnetic and chemical disorder," *Computational materials science*, vol. 35, no. 1, pp. 1-5, 2006.

[88]

P. Olsson *et al.*, "Two-band modeling of alpha-prime phase formation in Fe-Cr," *Physical Review B. Condensed Matter and Materials Physics*, vol. 72, no. 21, pp. 1-6, 2005.

[89]

J. Wallenius *et al.*, "Development of an EAM potential for simulation of radiation damage in Fe-Cr alloys," *Journal of Nuclear Materials*, vol. 329-33, pp. 1175-1179, 2004.

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J. Wallenius *et al.*, "Modeling of chromium precipitation in Fe-Cr alloys," *Physical Review B Condensed Matter*, vol. 69, pp. 094103, 2004.

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L. Malerba *et al.*, "Molecular dynamics simulation of displacement cascades in Fe-Cr alloys," *Journal of Nuclear Materials*, vol. 329-33, pp. 1156-1160, 2004.

[92]

P. Olsson *et al.*, "Ab initio formation energies of Fe-Cr alloys," *Journal of Nuclear Materials*, vol. 321, no. 1, pp. 84-90, 2003.

[93]

D. R. Costa *et al.*, "Coated UN microspheres embedded in UO_{2} matrix as an innovative advanced technology fuel: Early progress," in *TopFuel 2021 Light Water Reactor Fuel Performance Conference, Santander, Spain, October 24-28, 2021.*, 2021.

[94]

P. Olsson and L. Malerba, "Radiation response in FeCr alloys : The state-of- The- Art," in *2014 Annual Meeting on Transactions of the American Nuclear Society and Embedded Topical Meeting: Nuclear Fuels and Structural Materials for the Next Generation Nuclear Reactors, NSFM 2014, 15 June 2014 through 19 June 2014, Reno, NV*, 2014, pp. 975-976.

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Z. Chang *et al.*, "Interaction Energy Calculations of Edge Dislocation with Point Defects in FCC Cu," in *International Conference on Fast Reactors and Related Fuel Cycles: Safe Technologies and Sustainable Scenarios (FR13)*, 2013.

[96]

F. Nouchy, A. Claisse and P. Olsson, "Carbon Effect on Thermal Ageing Simulations in Ferrite Steels," in *Actinides And Nuclear Energy Materials*, 2012, pp. 49-55.

[97]

I. A. Abrikosov, P. Olsson and A. V. Ponomareva, "Correlation between electronic structure, magnetism and physical properties of Fe-Cr alloys : Ab initio modeling," in *MATERIALS ISSUES FOR GENERATION IV SYSTEMS : STATUS, OPEN QUESTIONS AND CHALLENGES*, 2008, pp. 153-168.

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L. Malerba *et al.*, "Modelling of Radiation Damage in Fe-Cr Alloys," in *EFFECTS OF RADIATION ON MATERIALS : 23RD INTERNATIONAL SYMPOSIUM*, 2008, pp. 159-176.

[99]

J. Wallenius, P. Olsson and C. Lagerstedt, "Relation between thermal expansion and interstitial formation energy in Fe and Cr," in *NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS*, 2005, pp. 122-125.

[100]

H. Liu and P. Olsson, "*Ab initio* investigation of effects of fission products on inter- and transgranular fracture in UO_{2}," (Manuscript).

[101]

E. Toijer, P. A. T. Olsson and P. Olsson, "*Ab initio* investigation of effects of solute segregation onintergranular fracture in nickel: Importance of fracture path andstructural modification," (Manuscript).

[102]

E. Toijer, P. Olsson and P. Olsson, "*Ab initio* modelling of intergranular fracture of nickel containing phosphorus: Interfacial excess proper-ties," (Manuscript).

[103]

L. Messina, M. Nastar and P. Olsson, "Ab initio-based investigation of solute-dumbbell transport and radiation induced segregation in Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys," (Manuscript).

[104]

[105]

Z. Chang *et al.*, "Electron irradiation accelerated Cu precipitation in cast iron and an FeCu model alloy," (Manuscript).

[106]

L. Messina *et al.*, "Introducing ab initio-based neural networks for transition-rate prediction in kinetic Monte Carlo simulations," (Manuscript).

[107]

A. Claisse, D. Adorno Lopes and P. Olsson, "Investigation of the ground- and metastable states of AnN (An=Th..Pu)," (Manuscript).

[108]

[109]

L. Messina *et al.*, "Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron," (Manuscript).

[110]

E. Toijer and P. Olsson, "The impact of magnetic disorder on defectformation energies in fcc nickel," (Manuscript).

[111]

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**KTH Royal Institute of Technology**

*SE-100 44 Stockholm Sweden +46 8 790 60 00*