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

作者：Lu Song^*; Agren John; Vitos Levente

来源：Acta Materialia, 2018, 156: 20-30.

DOI：10.1016/j.actamat.2018.06.030

• Steels
• Transition metal carbides
• Heterophase interface
• Interfacial energy
• ab initio calculation

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.

• 出版日期2018-9-1