High-throughput production of force-fields for solid-state electrolyte materials
High-throughput production of force-fields for solid-state electrolyte materials
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DOI：
10.1063/5.0015373
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发表时间：
2020-08-01
期刊：
影响因子：
6.1
通讯作者：
Nakayama, Masanobu
中科院分区：
文献类型：
--
作者：
Kobayashi, Ryo;Miyaji, Yasuhiro;Nakayama, Masanobu
提出了一种自动化、高通量的固态电解质材料原子间力场产生方法。所提出的方法采用布谷鸟搜索算法与自动更新的搜索空间，以优化参数的经验势再现径向和角分布函数和平衡体积从theab initiomolecular动力学模拟。LiZr（2）（PO 4）（3）和LaF 3系统的力场参数化使用本方法很好地再现了研究固态电解质材料的离子导电性所需的关键物理性质。目前的方法只需要一两天的时间来产生一个力场，包括从头计算来创建参考数据，这将大大提高探索和筛选候选材料的速度。(c)2020年作者。除非另有说明，否则所有文章内容均根据知识共享署名（CC BY）许可证（http：//creativecommons.org/licenses/by/4.0/）进行许可。
An automatic and high-throughput method to produce interatomic force-fields for solid-state electrolyte materials is proposed. The proposed method employs the cuckoo search algorithm with an automatic update of search space to optimize parameters in empirical potentials to reproduce radial and angular distribution functions and equilibrium volume obtained from theab initiomolecular dynamics simulation. The force-fields forLiZr(2)(PO4)(3) and LaF3 systems parameterized using the present method well reproduce key physical properties required to study ion conductivity of solid-state electrolyte materials. The current approach takes only one or two days to produce a force-field including theab initiocalculation to create reference data, which will greatly enhance the speed of exploration and screening of candidate materials. (c) 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).