Assessment of Materials Data for High-Throughput Interfacial Energy Calculations for Prevalent Carbides

Author(s):

Heather Murdoch, Benjamin Szajewski, Matthew Guziewski, Efrain Hernandez-Rivera, Daniel Field, and Daniel Magagnosc

Abstract:

Interfacial energy plays an essential role in the nucleation and growth of secondary phases and their role in mechanical behavior. However, determining interfacial energy via experimental approaches is challenging, requiring alternative computational approaches. The main model for estimating interfacial energies only considers chemical contributions. This approach ignores the elastic strain energy component of interfacial energy, which impacts mechanical properties (e.g., coherency of strengthening precipitates). A high-throughput dislocation mechanics method is implemented for calculating the elastic contributions to interfacial energy. This approach requires the lattice parameter, elastic properties, and an orientation relationship for the matrix and precipitate phase. The viability of using Thermo-Calc for high-throughput estimation of lattice spacing as a function of composition and temperature for a variety of phases is demonstrated. Furthermore, elastic constants for the most common carbides observed in a dataset of quenched and tempered steels are gathered and assessed. Orientation relationships were found in the literature or, in one instance, determined based on the precipitate crystallography. Once the necessary materials properties are assembled, the elastic interfacial energy is calculated for approximately 40,000 carbides. In contrast with the conventional chemical interfacial energy model, all values were found to be reasonable relative to experimental observations.