Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
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DOI：
10.1038/s41524-021-00573-x
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发表时间：
2021-07
影响因子：
9.7
通讯作者：
Xu Zhang;Hoang Nguyen;Jeffrey T. Paci;S. Sankaranarayanan;Jose L. Mendoza-Cortes;H. Espinosa
中科院分区：
文献类型：
--
作者：
Xu Zhang;Hoang Nguyen;Jeffrey T. Paci;S. Sankaranarayanan;Jose L. Mendoza-Cortes;H. Espinosa
这项研究提出了一个普遍适用的框架，用于参数化原子间势以准确捕获大变形路径。它结合了多目标遗传算法，训练和筛选属性集，相关性和主成分分析。该框架能够在属性之间的相关关系的指导下，在训练和筛选集中迭代定义属性，旨在实现感兴趣的属性的最佳参数化。具体而言，越来越复杂的潜力，白金汉，Stillinger-Weber，Tersoff，和修改后的反应经验键序电位的性能进行了比较。使用MoSe 2作为案例研究，我们证明了训练/筛选性能的良好再现性和上级可转移性。对于MoSe 2，使用Tersoff势实现了最佳性能，这归因于其功能形式中嵌入的明显更高的灵活性。这些结果应有利于选择和参数化的原子间的潜力，探索力学和声子性质的一个大型图书馆的二维和散装材料。
This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe2as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe2, the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.