Controlling thermal noise in phase-field simulation for nucleation during isothermal solidification of a pure metal
Controlling thermal noise in phase-field simulation for nucleation during isothermal solidification of a pure metal
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DOI：
10.1088/1361-651x/acaffd
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发表时间：
2023-01
影响因子：
1.8
通讯作者：
Ryo Yamada;Keisuke Haraguchi;M. Ohno
中科院分区：
文献类型：
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作者：
Ryo Yamada;Keisuke Haraguchi;M. Ohno
由于相场模型依赖于计算网格的大小，因此目前用相场模型定量描述成核行为是一个挑战。在这项研究中，在纯铁等温凝固过程中的形核行为的网格尺寸的依赖性进行了研究，通过改变诱导形核的热噪声的大小。为了消除这种依赖性，神经网络被用来计算所需的热噪声的大小来描述所需的成核率为一个给定的网格大小和过冷度。结果发现，核化速率可以使用本方法进行控制，并通过分子动力学模拟和实验得到的纯Fe的核化速率可以准确地再现。
It is currently challenging to quantitatively describe the nucleation behavior using the phase-field model because it depends on the computational grid size. In this study, the grid size dependence of nucleation behavior during isothermal solidification in pure Fe was investigated by changing the magnitude of thermal noise inducing the nucleation. To remove such dependence, a neural network was utilized to compute the magnitude of thermal noise needed to describe the desired nucleation rate for a given grid size and degree of undercooling. It was found that the nucleation rate can be controlled using the present approach, and the nucleation rates in pure Fe obtained by molecular dynamics simulations and experiments could be accurately reproduced.