Publications by Pär Olsson
Peer reviewed
Articles
[1]
E. Mansouri and P. Olsson, "First-principles predictions of structural and magnetic phase stability in irradiated α -Fe," Materials Research Letters, vol. 12, no. 7, pp. 477-483, 2024.
[2]
E. Mansouri and P. Olsson, "Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution," Computational materials science, vol. 236, 2024.
[3]
Z. Hu et al., "Revealing the role of oxygen on the defect evolution of electron-irradiated tungsten : a combined experimental and simulation study," Journal of Nuclear Materials, vol. 602, 2024.
[4]
F. Sweidan et al., "Temperature-dependent thermal conductivity and fuel performance of UN-UO2 and UN-X-UO2 (X=Mo, W) composite nuclear fuels by finite element modeling," Journal of Materiomics, vol. 10, no. 4, pp. 937-946, 2024.
[5]
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.
[6]
M. Lindroos et al., "Micromechanical modeling of single crystal and polycrystalline UO2 at elevated temperatures," Journal of Nuclear Materials, vol. 573, pp. 154127, 2023.
[7]
E. Mansouri and P. Olsson, "Microstructure and magnetization evolution in bcc iron via direct first-principles predictions of radiation effects," Physical Review Materials, vol. 7, no. 12, 2023.
[8]
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.
[9]
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.
[10]
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.
[11]
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.
[12]
Q. Yang et al., "Cu precipitation in electron-irradiated iron alloys for spent-fuel canisters," Journal of Nuclear Materials, vol. 572, 2022.
[13]
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.
[14]
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.
[15]
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.
[16]
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.
[17]
H. Liu et al., "Accommodation and diffusion of Nd in uranium silicide - U3Si2," Journal of Nuclear Materials, vol. 547, 2021.
[18]
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.
[19]
Q. Yang and P. Olsson, "Full energy range primary radiation damage model," Physical Review Materials, vol. 5, no. 7, 2021.
[20]
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.
[21]
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.
[22]
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.
[23]
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.
[24]
M. R. Gilbert et al., "Perspectives on multiscale modelling and experiments to accelerate materials development for fusion," Journal of Nuclear Materials, vol. 554, 2021.
[25]
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.
[26]
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.
[27]
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.
[28]
D. R. Costa et al., "UN microspheres embedded in UO2 matrix : An innovative accident tolerant fuel," Journal of Nuclear Materials, vol. 540, 2020.
[29]
H. Liu et al., "Choosing the correct strong correlation correction for U3Si2 : Influence of magnetism," Journal of Nuclear Materials, vol. 527, 2019.
[30]
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.
[31]
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.
[32]
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.
[33]
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.
[34]
S. Middleburgh et al., "Solution of hydrogen in accident tolerant fuel candidate material : U3Si2," Journal of Nuclear Materials, vol. 501, pp. 234-237, 2018.
[35]
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.
[36]
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.
[37]
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.
[38]
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.
[39]
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.
[40]
T. Schuler et al., "Transport properties of C and O in UN fuels," Physical Review B, vol. 95, no. 9, 2017.
[41]
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.
[42]
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.
[43]
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.
[44]
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.
[45]
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.
[46]
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.
[47]
A. Claisse et al., "Transport properties in dilute UN(X) solid solutions (X = Xe, Kr)," Physical Review B, vol. 94, no. 17, 2016.
[48]
Z. Chang et al., "Anomalous bias factors of dislocations in bcc iron," Journal of Nuclear Materials, vol. 461, pp. 221-229, 2015.
[49]
Z. Chang et al., "Assessment of the dislocation bias in fcc metals and extrapolation to austenitic steels," Journal of Nuclear Materials, vol. 465, 2015.
[50]
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.
[51]
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.
[52]
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.
[53]
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.
[54]
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.
[55]
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.
[56]
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.
[57]
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.
[58]
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.
[59]
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.
[60]
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.
[61]
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.
[62]
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.
[63]
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.
[64]
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.
[65]
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.
[66]
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.
[67]
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.
[68]
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.
[69]
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.
[70]
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.
[71]
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.
[72]
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.
[73]
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.
[74]
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.
[75]
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.
[76]
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.
[77]
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.
[78]
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.
[79]
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.
[80]
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.
[81]
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.
[82]
D. A. Terentyev et al., "Self-trapped interstitial-type defects in iron," Physical Review Letters, vol. 100, no. 14, 2008.
[83]
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.
[84]
J. Rousset et al., "Structure and Optoelectronics of Electrodeposited Cadmium Ditelluride (CdTe(2))," Chemistry of Materials, vol. 20, no. 20, pp. 6550-6555, 2008.
[85]
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.
[86]
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.
[87]
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.
[88]
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.
[89]
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.
[90]
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.
[91]
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.
[92]
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.
[93]
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.
[94]
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.
[95]
J. Wallenius et al., "Modeling of chromium precipitation in Fe-Cr alloys," Physical Review B Condensed Matter, vol. 69, pp. 094103, 2004.
[96]
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.
[97]
P. Olsson et al., "Ab initio formation energies of Fe-Cr alloys," Journal of Nuclear Materials, vol. 321, no. 1, pp. 84-90, 2003.
Conference papers
[98]
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.
[99]
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.
[100]
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.
[101]
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.
[102]
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.
[103]
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.
[104]
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.
Non-peer reviewed
Other
[105]
H. Liu and P. Olsson, "Ab initio investigation of effects of fission products on inter- and transgranular fracture in UO_{2}," (Manuscript).
[106]
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).
[107]
E. Toijer, P. Olsson and P. Olsson, "Ab initio modelling of intergranular fracture of nickel containing phosphorus: Interfacial excess proper-ties," (Manuscript).
[108]
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).
[109]
[110]
Z. Chang et al., "Electron irradiation accelerated Cu precipitation in cast iron and an FeCu model alloy," (Manuscript).
[111]
L. Messina et al., "Introducing ab initio-based neural networks for transition-rate prediction in kinetic Monte Carlo simulations," (Manuscript).
[112]
A. Claisse, D. Adorno Lopes and P. Olsson, "Investigation of the ground- and metastable states of AnN (An=Th..Pu)," (Manuscript).
[113]
[114]
L. Messina et al., "Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron," (Manuscript).
[115]
E. Toijer and P. Olsson, "The impact of magnetic disorder on defectformation energies in fcc nickel," (Manuscript).
[116]
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