Ab initio study of energetics and structures of heterophase interfaces: From coherent to semicoherent interfaces

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...

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Bibliographic Details
Published inActa materialia Vol. 156; pp. 20 - 30
Main Authors Lu, Song, Ågren, John, Vitos, Levente
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.09.2018
Subjects
ab initio calculation
Heterophase interface
Interfacial energy
Steels
Transition metal carbides
ab initio calculation
Transition metal carbides
Interfacial energy
Steels
Heterophase interface
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Summary: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. [Display omitted]
ISSN:1359-6454
1873-2453
1873-2453
DOI:10.1016/j.actamat.2018.06.030