论文标题
使用修饰的准化学模型在四倍体近似中使用不确定性定量的热力学建模：在Pycalphad和ESPEI中实现
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI
论文作者
论文摘要
四倍体近似（MQMQA）中的修改的准化学模型考虑了第一和第二个最邻居的协调和相互作用，在描述复杂液体中的短距离顺序（例如熔融盐，金属加工中的矿渣和电解溶液）中特别有用。目前的工作将MQMQA实现到基于Python的开源软件Pycalphad中，以进行热力学计算。这项工作促进了使用开源软件ESPEI具有不确定性定量（UQ）的基于MQMQA的热力学数据库的开发。提出了一种基于可扩展标记语言（XML）的新数据库结构，以用于MQMQA模型参数的ESPEI评估。以KF-NIF2系统为例，我们通过吉布斯能量的热力学计算，均衡四倍体分数和相图以及使用ESPEI使用ESPEI来证明MQMQA在Pycalphad中成功实施。目前的实现提供了用于使用MQMQA进行短程订购的复杂液体进行Calphad建模的开源能力。
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering in complex liquids such as molten salts, slag in metal processing, and electrolytic solutions. The present work implements the MQMQA into the Python based open-source software PyCalphad for thermodynamic calculations. This endeavor facilitates the development of MQMQA-based thermodynamic database with uncertainty quantification (UQ) using the open-source software ESPEI. A new database structure based on Extensible Markup Language (XML) is proposed for ESPEI evaluation of MQMQA model parameters. Using the KF-NiF2 system as an example, we demonstrate the successful implementation of MQMQA in PyCalphad through thermodynamic calculations of Gibbs energy, equilibrium quadruplet fractions, and phase diagram, as well as database development with UQ using ESPEI. The present implementation offers an open-source capability for performing CALPHAD modeling for complex liquids with short-range ordering using MQMQA.
