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Effect of magnetism on the solubility of 3d elements in BCC iron: Results of first-principle investigations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Flerskalig materialmodellering.ORCID iD: 0000-0001-8629-5193
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-9920-5393
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2013 (English)In: Physics of metals and metallography, ISSN 0031-918X, E-ISSN 1555-6190, Vol. 114, no 8, 642-653 p.Article in journal (Refereed) Published
Abstract [en]

The methods of quantum-mechanical simulation have been used to study alloys of bcc iron with 3d transition metals in the ferromagnetic and paramagnetic states. It has been shown that the main factor that determines the solubility of the 3d elements is their electronic structure. The energy of the solution, mixing, and effective interatomic interactions vary regularly depending on the position of the element in the Periodic Table and on the magnetic state of the matrix. In some cases, depending on the magnetic state, changes in these quantities lead to the violation of the Hume-Rothery rules that determine the solubility of substitutional elements in alloys. The results obtained help us to understand the microscopic mechanisms that determine the solubility of alloying elements and their effect on the phase stability and structural state of steels.

Place, publisher, year, edition, pages
2013. Vol. 114, no 8, 642-653 p.
Keyword [en]
first-principle calculations, electronic structure, magnetism, iron alloys, solubility of alloying elements
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-128492DOI: 10.1134/S0031918X13080036ISI: 000323277200002Scopus ID: 2-s2.0-84884302467OAI: oai:DiVA.org:kth-128492DiVA: diva2:648117
Note

QC 20130913

Available from: 2013-09-13 Created: 2013-09-12 Last updated: 2017-12-06Bibliographically approved
In thesis
1. Theoretical investigation of copper precipitation in steel
Open this publication in new window or tab >>Theoretical investigation of copper precipitation in steel
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2015. xii, 62 p.
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-176615 (URN)978-91-7595-728-9 (ISBN)
Public defence
2015-11-13, Sal F3, Lindstedtsvägen 26, KTH, Stockholm, 10:00 (English)
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Supervisors
Note

QC 20151109

Available from: 2015-11-09 Created: 2015-11-09 Last updated: 2015-11-09Bibliographically approved

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Gorbatov, Oleg I.Korzhavyi, Pavel A.

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