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

Yuhi Nagatsuma,Tomohiro Takaki,Munekazu Ohno,Yasushi Shibuta

doi:10.3390/nano11092308

Abstract

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.

Highlights

Phase-field simulation [1,2,3,4] is a powerful tool to deal with free boundary problems and is widely applied to various investigations of microstructural evolution, including solidification [1,2,3,4,5,6], grain growth [7,8,9], recrystallization [10], and solid-state phase transformation [11,12]
Various molecular dynamics (MD) simulations have contributed to the estimation of solid–liquid interfacial energy and mobility [16,17,18,19,20,21]
The same procedure was performed for other datasets of MD simulations at 1455, 1480, and 1505 K

Summary

Introduction

Phase-field simulation [1,2,3,4] is a powerful tool to deal with free boundary problems and is widely applied to various investigations of microstructural evolution, including solidification [1,2,3,4,5,6], grain growth [7,8,9], recrystallization [10], and solid-state phase transformation [11,12]. It is not straightforward to measure solid–liquid interfacial properties in spite of many efforts over many years [13,14,15]. Various molecular dynamics (MD) simulations have contributed to the estimation of solid–liquid interfacial energy and mobility [16,17,18,19,20,21]. Is the most popular technique for estimation of solid–liquid interfacial energy, including its anisotropy, and this technique has been applied to various metals and alloys [22,23,24,25,26]. Classical nucleation theory (CNT)-based techniques are often employed to estimate the solid–liquid interfacial energy [20,27,28].

Methods

Results

Conclusion