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.

Effects of CO 3 2− and OH − on the solubility, metastable zone width and nucleation kinetics of borax decahydrate

Measurements of the solubility and metastable zone width (MZW) of borax decahydrate in sodium carbonate and sodium hydroxide aqueous were obtained. The onsets of nucleation were detected by the turbidity technique with the temperature range from 285 to 315 K. The results showed that the solubility of borax gradually decreased and the MZW broadened with the mass percentage of sodium carbonate increasing from 0% up to 9.22%. Correspondingly, the solubility and MZW had the same trend with the addition of sodium hydroxide. Meanwhile, the nucleation parameters of borax were determined and analysed to explain the trends obtained. Applying the classical three-dimensional nucleation theory approach, it was found that the addition of carbonate and hydroxide ions led to the values of solid–liquid interfacial energy ( γ ) increasing, which indicated the CO 3 2− and OH − ions adsorbed on the nuclei but suppressed nucleation rate.