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

Y Nagatsuma and M Ohno and T Takaki and Y Shibuta, NANOMATERIALS, 11, 2308 (2021).

DOI: 10.3390/nano11092308

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.

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