Generalized Nearest-Neighbor Broken-Bond Analysis of Randomly Oriented Coherent Interfaces in Multicomponent Fcc and Bcc Structures

摘要

In this article, a model for the estimation of matrix/precipitate interfacial energies is developed. The classic nearest-neighbor broken-bond (NNBB) model is taken as a basis and further developed, to (1) take into account atomic bindings over an arbitrary number of neighboring shells and (2) account for general, multicomponent solid solutions. The model is sufficiently simple and yet reliable for providing estimates of interfacial energies in applications in complex, time-consuming computer simulations of a microstructure/precipitate evolution in which more sophisticated approaches cannot be used. As an example, the model is applied to randomly oriented interfaces in fcc and bcc crystal structures. It is shown that both kinds of crystal interfaces, fcc and bcc, exhibit roughly the same mean interfacial energies, as long as a sufficient number of nearest-neighbor shells is taken into account. A comparison with published experimental and theoretical data on interfacial energies shows good agreement.