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Delandar, Arash HosseinzadehORCID iD iconorcid.org/0000-0001-5059-1791
Publications (7 of 7) Show all publications
Delandar, A. H., Gorbatov, O. I., Selleby, M., Gornostyrev, Y. N. N. & Korzhavyi, P. . (2018). Ab-initio based search for late blooming phase compositions in iron alloys. Journal of Nuclear Materials, 509, 225-236
Open this publication in new window or tab >>Ab-initio based search for late blooming phase compositions in iron alloys
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2018 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 509, p. 225-236Article in journal (Refereed) Published
Abstract [en]

We present a systematic analysis, based on ab initio calculations, of concentrated solute arrangements and precipitate phases in Fe-based alloys. The input data for our analysis are the calculated formation and interaction energies of point defects in the iron matrix, as well as the energies of ordered compounds that represent end-members in the 4-sublattice compound energy model of a multicomponent solid solution of Mg, Al, Si, P, S, Mn, Ni, and Cu elements and also vacancies in bcc Fe. The list of compounds also includes crystal structures obtained by geometric relaxation of the end-member compounds that in the cubic structure show weak mechanical instabilities (negative elastic constants) and also the G-phase Mn-6(Ni,Fe)(16)(Si,P)(7) having a complex cubic structure. A database of calculated thermodynamic properties (crystal structure, molar volume, enthalpy of formation, and elastic constants) of the most stable late-blooming-phase candidates is thus obtained. The results of this ab initio based theoretical analysis compare well with the recent experimental observations and predictions of thermodynamic calculations employing Calphad methodology.

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Iron alloys, ab initio calculations, Solute clusters, Precipitate phases
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-234563 (URN)10.1016/j.jnucmat.2018.06.028 (DOI)000442483300026 ()2-s2.0-85049458637 (Scopus ID)
Funder
Swedish Nuclear Fuel and Waste Management Company, SKBVinnova
Note

QC 20180919

Available from: 2018-09-19 Created: 2018-09-19 Last updated: 2019-08-20Bibliographically approved
Delandar, A. H., Gorbatov, O. I., Selleby, M., Gornostyrev, Y. N. & Korzhavyi, P. . (2018). End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions. Data in Brief, 20, 1018-1022
Open this publication in new window or tab >>End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
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2018 (English)In: Data in Brief, E-ISSN 2352-3409, Vol. 20, p. 1018-1022Article in journal (Refereed) Published
Abstract [en]

The article presents ab initio calculated properties (total energies, lattice parameters, and elastic properties) for the complete set of 1540 end-member compounds within a 4-sublattice model of Fe-based solid solutions. The compounds are symmetry-distinct cases of integral site occupancy for superstructure Y (space group #227, type LiMgPdSn) chosen to represent the ordered arrangements of solvent atoms (Fe), solute atoms (Fe, Mg, Al, Si, P, S, Mn, Ni, Cu), and vacancies (Va) on the sites of a body-centered cubic lattice. The model is employed in the research article “Ab-initio based search for late blooming phase compositions in iron alloys” (Hosseinzadeh et al., 2018) [1].

Place, publisher, year, edition, pages
Elsevier Inc., 2018
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-236663 (URN)10.1016/j.dib.2018.08.086 (DOI)000450242200152 ()2-s2.0-85053047195 (Scopus ID)
Note

Export Date: 22 October 2018; Article; Correspondence Address: Korzhavyi, P.A.; Department of Materials Science and Engineering, KTH Royal Institute of TechnologySweden; email: pavelk@kth.se; Funding details: VINNOVA; Funding details: SKB, Svensk Kärnbränslehantering; Funding details: NSC; Funding details: 14, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Z50.31.0043, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Y26.31.0005, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: KTH, Kungliga Tekniska Högskolan; Funding details: K2–2017-080; Funding details: 211; Funding text: This work has been supported by Svensk Kärnbränslehantering AB, the Swedish Nuclear Fuel and Waste Management Company (SKB). The study has been carried out at the VINNEX center Hero-m financed by the Swedish Governmental Agency for Innovation Systems (VINNOVA), Swedish Industry , and the KTH Royal Institute of Technology . The computations were partly done on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC) in Linköping and at the Center for High Performance Computing (PDC) in Stockholm, Sweden. Ab initio calculations were carried out with support provided by the Ministry of Education and Science of the Russian Federation , Grants no. 14.Y26.31.0005 and 14.Z50.31.0043 . Analysis of theoretical data was supported by the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2–2017-080) implemented by a governmental decree dated 16 March 2013, No 211. Transparency document. QC 2018113

Available from: 2018-11-13 Created: 2018-11-13 Last updated: 2018-12-07Bibliographically approved
Delandar, A. H., Sandström, R. & Korzhavyi, P. . (2018). The Role of Glide during Creep of Copper at Low Temperatures. METALS, 8(10), Article ID 772.
Open this publication in new window or tab >>The Role of Glide during Creep of Copper at Low Temperatures
2018 (English)In: METALS, ISSN 2075-4701, Vol. 8, no 10, article id 772Article in journal (Refereed) Published
Abstract [en]

Copper canister will be used in Scandinavia for final storage of spent nuclear fuel. The copper will be exposed to temperatures of up to 100 degrees C. The creep mechanism at near ambient temperatures has been assumed to be glide of dislocations, but this has never been verified for copper or other materials. In particular, no feasible mechanism for glide based static recovery has been proposed. To attack this classical problem, a glide mobility based on the assumption that it is controlled by the climb of the jogs on the dislocations is derived and shown that it is in agreement with observations. With dislocation dynamics (DD) simulations taking glide but not climb into account, it is demonstrated that creep based on glide alone can reach a quasi-stationary condition. This verifies that static recovery can occur just by glide. The DD simulations also show that the internal stress during creep in the loading direction is almost identical to the applied stress also directly after a load drop, which resolves further classical issues.

Place, publisher, year, edition, pages
MDPI, 2018
Keywords
creep, dislocation dynamics, glide, internal stress
National Category
Mechanical Engineering
Identifiers
urn:nbn:se:kth:diva-239112 (URN)10.3390/met8100772 (DOI)000448658700036 ()2-s2.0-85054663275 (Scopus ID)
Note

QC 20181120

Available from: 2018-11-20 Created: 2018-11-20 Last updated: 2019-08-20Bibliographically approved
Delandar, A. H. (2017). Modeling defect structure evolution in spent nuclear fuel container materials. (Doctoral dissertation). Stockholm: KTH Royal Institute of Technology
Open this publication in new window or tab >>Modeling defect structure evolution in spent nuclear fuel container materials
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Materials intended for disposal of spent nuclear fuel require a particular combination of physical and chemical properties. The driving forces and mechanisms underlying the material’s behavior must be scientifically understood in order to enable modeling at the relevant time- and length-scales. The processes that determine the mechanical behavior of copper canisters and iron inserts, as well as the evolution of their mechanical properties, are strongly dependent on the properties of various defects in the bulk copper and iron alloys.

The first part of the present thesis deals with precipitation in the cast iron insert. A nodular cast iron insert will be used as the inner container of the spent nuclear fuel. Precipitation is investigated by computing effective interaction energies for point defect pairs (solute–solute and vacancy–solute) in bcc iron using first-principles calculations. The main considered impurities in the iron matrix include 3sp (Si, P, S) and 3d (Cr, Mn, Ni, Cu) solute elements. By computing interaction energies possibility of formation of different second phase particles such as late blooming phases (LBPs) in the cast iron insert is evaluated.

The second part is devoted to the fundamentals of dislocations and their role in plastic deformation of metals. Deformation of single-crystal copper under high strain rates is simulated by employing dislocation dynamics (DD) method to examine the effect of strain rate on mechanical properties as well as dislocation microstructure development.

Creep deformation of copper canister at low temperatures is studied. The copper canister will be used in the long-term storage of spent nuclear fuel as the outer shell of the waste package to provide corrosion protection. A glide rate is derived based on the assumption that at low temperatures it is controlled by the climb rate of jogs on the dislocations. Using DD simulation creep deformation of copper at low temperatures is modeled by taking glide but not climb into account. Moreover, effective stresses acting on dislocations are computed using the data extracted from DD simulations.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2017. p. 51
Keywords
Cast iron insert, First principles calculations, Point defects, Effective interaction energy, Late blooming phase, Dislocation dynamics, High strain rate deformation, Single-crystal copper, Copper canister, Creep, Glide
National Category
Materials Engineering
Research subject
Materials Science and Engineering
Identifiers
urn:nbn:se:kth:diva-206175 (URN)978-91-7729-379-8 (ISBN)
Public defence
2017-06-02, Sal B2, Brinellvägen 23, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20170428

Available from: 2017-04-28 Created: 2017-04-27 Last updated: 2017-04-28Bibliographically approved
Delandar, A. H., Haghighat, S. M., Korzhavyi, P. & Sandström, R. (2016). Dislocation dynamics modeling of plastic deformation in single-crystal copper at high strain rates. International Journal of Materials Research - Zeitschrift für Metallkunde, 107(11), 988-995
Open this publication in new window or tab >>Dislocation dynamics modeling of plastic deformation in single-crystal copper at high strain rates
2016 (English)In: International Journal of Materials Research - Zeitschrift für Metallkunde, ISSN 1862-5282, E-ISSN 2195-8556, Vol. 107, no 11, p. 988-995Article in journal (Refereed) Published
Abstract [en]

Tensile deformation of single-crystal copper along [001] orientation is modeled. Single crystal is deformed at three sets of high strain rates, ranging from 10(3) to 10(5) s(-1), using the three-dimensional dislocation dynamics technique to simulate dislocation microstructure evolution and the resultant macroscopic response. Two initial dislocation configurations consisting of straight dislocations and Frank-Read sources are randomly distributed over the simulation volume with an edge length of 1 mu m. For both initial setups, the mechanical response of the single crystal to the external loading demonstrates a considerable effect of strain rate. In addition, strain rate influences dislocation density evolution and consequently development of the dislocation microstructure. At all applied strain rates for both initial dislocation setups, dislocations evolve into a heterogeneous microstructure and this heterogeneity increases with plastic strain and strain rate.

Place, publisher, year, edition, pages
Carl Hanser Verlag GmbH, 2016
Keywords
Dislocation dynamics, Single-crystal copper, High strain rate deformation, Strain rate effect, Heterogeneous microstructure
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-197777 (URN)10.3139/146.111433 (DOI)000387884000002 ()2-s2.0-84994479646 (Scopus ID)
Note

QC 20161228

Available from: 2016-12-28 Created: 2016-12-08 Last updated: 2017-11-29Bibliographically approved
Delandar, A. H., Gorbatov, O. I., Gornostyrev, Y. N. N. & Korzhavyi, P. .Ab-initio based search for late blooming phase compositions in iron alloys.
Open this publication in new window or tab >>Ab-initio based search for late blooming phase compositions in iron alloys
(English)Manuscript (preprint) (Other academic)
Keywords
iron alloys, ab initio calculation, solute clusters, precipitate phases
National Category
Metallurgy and Metallic Materials
Research subject
Materials Science and Engineering
Identifiers
urn:nbn:se:kth:diva-206206 (URN)
Note

QC 20170428

Available from: 2017-04-28 Created: 2017-04-28 Last updated: 2017-04-28Bibliographically approved
Delandar, A. H., Sandström, R. & Korzhavyi, P. .The role of glide during creep of copper at low temperatures.
Open this publication in new window or tab >>The role of glide during creep of copper at low temperatures
(English)Manuscript (preprint) (Other academic)
Keywords
creep, dislocation dynamics, glide, internal stress
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-206209 (URN)
Note

QC 20170428

Available from: 2017-04-28 Created: 2017-04-28 Last updated: 2017-04-28Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0001-5059-1791

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