A simple method for constructing a reliable initial atomic configuration of a general interface for energy calculation

FZ Dai and WZ Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035005 (2014).

DOI: 10.1088/0965-0393/22/3/035005

Interfacial energy calculated with an atomistic model is very sensitive to adding atoms to or removing atoms from the interface, especially when the interface has a general orientation. Therefore, it is crucial to construct an appropriate initial atomic configuration in order to obtain a reliable value for the interfacial energy from atomistic simulations. In this work, a simple method is proposed for constructing the atomic configuration of a general interface under the condition that the interface is virtually free of interstitial and vacancy. The validity of the method is demonstrated by using it to calculate the equilibrium morphology of precipitates with interfaces in irrational orientations, which shows good agreement with experimental observations.

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