Implementing numerical algorithms to optimize the parameters in Kampmann–Wagner Numerical (KWN) precipitation models.

Yu, Taiwu; Hope, Adam; Mason, Paul

The Kampmann–Wagner Numerical (KWN) model of precipitation is a powerful tool to simulate the precipitation of the second phase considering the nucleation, growth, and coarsening. Some quantities such as interfacial energy and nucleation site number density are required to accomplish the simulation. Practically, those quantities are hard to measure in the experiment directly, and the derivation of those quantities through modeling can also be costly. In this work, we hereby adopt the minimization algorithm implemented in the open-source Scipy Python package to derive that important information in terms of very limited experimental data. The convergence and robustness of different algorithms are discussed. Among those algorithms, the Nelder–Mead and Powell algorithms are successfully applied to optimize multiple parameters during KWN modeling. This work will shed light on the design of experiments/processes and facilitate integrated computational materials engineering (ICME).

PYTHON programming language; EXPERIMENTAL design; ALGORITHMS; NUCLEATION; DENSITY

NPJ Computational Materials, 2024, Vol 10, Issue 1, p1

2057-3960

Academic Journal

10.1038/s41524-024-01415-2