A systematic study on the interfacial energy of O-line interfaces in fcc/bcc systems

FZ Dai and WZ Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 075002 (2013).

DOI: 10.1088/0965-0393/21/7/075002

Habit planes between face-centered cubic (fcc)/body-centered cubic (bcc) phases usually exhibit irrational orientations, which often agree with the O-line criterion. Previously, energy calculation was made to test whether the habit planes were energetically favorable, but the values of the energy were found very sensitive to the initial atomic configuration in an irrationally orientated interface. In this paper, under the O-line condition, simple selection criteria are proposed to define and remove interfacial interstitials and vacancies in the initial atomic configuration. The criteria are proved to be effective in obtaining robust energy results. Interfacial energies of two types of O-line interfaces in fcc/bcc systems are calculated following the criteria. The observed transformation crystallography of precipitates in Ni-Cr and Cu- Cr systems can be explained consistently as the irrational habit plane in each system is associated with the lowest energy O-line interface.

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