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Ab-initio based search for late blooming phase compositions in iron alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5059-1791
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
(English)Manuscript (preprint) (Other academic)
Keywords [en]
iron alloys, ab initio calculation, solute clusters, precipitate phases
National Category
Metallurgy and Metallic Materials
Research subject
Materials Science and Engineering
Identifiers
URN: urn:nbn:se:kth:diva-206206OAI: oai:DiVA.org:kth-206206DiVA, id: diva2:1091900
Note

QC 20170428

Available from: 2017-04-28 Created: 2017-04-28 Last updated: 2017-04-28Bibliographically approved
In thesis
1. Modeling defect structure evolution in spent nuclear fuel container materials
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

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Delandar, Arash HosseinzadehKorzhavyi, Pavel A.

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