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Ab initio study of energetics and structures of heterophase interfaces: From coherent to semicoherent interfaces
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-4521-6089
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. KTH, School of Engineering Sciences (SCI), Applied Physics.ORCID iD: 0000-0003-2832-3293
2018 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 156, p. 20-30Article in journal (Refereed) Published
Abstract [en]

Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy of the semicoherent interface with misfit dislocation network has been developed. The obtained interfacial energies are used to evaluate the aspect ratio for the plate-like precipitate and a quantitative agreement with the experimental results is reached. Based on the obtained interfacial energies and atomic structure details, we propose two scenarios for heterogeneous nucleation on an edge dislocation, shedding light on the thermodynamics of precipitate nucleation and growth. The present method can be easily applied to any heterophase interfaces between metals and oxides/carbides/nitrides. 

Place, publisher, year, edition, pages
Pergamon Press, 2018. Vol. 156, p. 20-30
Keywords [en]
Steels, Transition metal carbides, Heterophase interface, Interfacial energy, ab initio calculation
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-234584DOI: 10.1016/j.actamat.2018.06.030ISI: 000442062800003Scopus ID: 2-s2.0-85048928839OAI: oai:DiVA.org:kth-234584DiVA, id: diva2:1248414
Funder
The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Swedish Research CouncilSwedish Foundation for Strategic Research
Note

QC 20180914

Available from: 2018-09-14 Created: 2018-09-14 Last updated: 2020-01-30Bibliographically approved

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Lu, SongÅgren, JohnVitos, Levente

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