Optimization of Interfacial Energy for Langer-Schwartz Based Precipitation Simulations

Precipitation kinetics were investigated in select Fe, Ni, and Al alloys using a CALPHAD based precipitation model based on Langer-Schwartz theory. Thermodynamic and kinetic data are taken from commercially available CALPHAD software, but reliable interfacial energy data for precipitates needed for the calculations is often lacking. While models exist to approximate these interfacial energies, this study has focused on deriving more reliable estimates by comparison with experimental data. By performing simulations with thermal histories, nucleation sites, and precipitate morphologies that closely replicate experimental data found in literature, the interfacial energies were optimized until volume fraction and mean radius values closely matched the published data. Using this technique, interfacial energy values have been determined for carbides in Grade 22 low alloy steels, delta phase in Ni 625 and 718, SPhase in Al 2024, and Q’ and β’’ in Al 6111, and can be used for future predictive precipitation simulations.

Bayesian Data Assimilation of Temperature Dependence of Solid–Liquid Interfacial Properties of Nickel

Temperature dependence of solid–liquid interfacial properties during crystal growth in nickel was investigated by ensemble Kalman filter (EnKF)-based data assimilation, in which the phase-field simulation was combined with atomic configurations of molecular dynamics (MD) simulation. Negative temperature dependence was found in the solid–liquid interfacial energy, the kinetic coefficient, and their anisotropy parameters from simultaneous estimation of four parameters. On the other hand, it is difficult to obtain a concrete value for the anisotropy parameter of solid–liquid interfacial energy since this factor is less influential for the MD simulation of crystal growth at high undercooling temperatures. The present study is significant in shedding light on the high potential of Bayesian data assimilation as a novel methodology of parameter estimation of practical materials an out of equilibrium condition.