High-throughput production of force-fields for solid-state electrolyte materials

High-throughput production of force-fields for solid-state electrolyte materials

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 angul...

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Main Authors: Ryo Kobayashi, Yasuhiro Miyaji, Koki Nakano, Masanobu Nakayama
Format: Article
Language:English
Published: AIP Publishing LLC 2020-08-01
Series:APL Materials
Online Access:http://dx.doi.org/10.1063/5.0015373
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spelling doaj-b05d06eb16254a0aa1a073afd9ff2a6c2020-11-25T02:51:50ZengAIP Publishing LLCAPL Materials2166-532X2020-08-0188081111081111-1010.1063/5.0015373High-throughput production of force-fields for solid-state electrolyte materialsRyo Kobayashi0Yasuhiro Miyaji1Koki Nakano2Masanobu Nakayama3Department of Physical Science and Engineering, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555, JapanDepartment of Advanced Ceramics, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555, JapanDepartment of Advanced Ceramics, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555, JapanDepartment of Advanced Ceramics, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555, JapanAn 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 the ab initio molecular dynamics simulation. The force-fields for LiZr2(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 the ab initio calculation to create reference data, which will greatly enhance the speed of exploration and screening of candidate materials.http://dx.doi.org/10.1063/5.0015373
collection DOAJ
language English
format Article
sources DOAJ
author Ryo Kobayashi
Yasuhiro Miyaji
Koki Nakano
Masanobu Nakayama
spellingShingle Ryo Kobayashi
Yasuhiro Miyaji
Koki Nakano
Masanobu Nakayama
High-throughput production of force-fields for solid-state electrolyte materials
APL Materials
author_facet Ryo Kobayashi
Yasuhiro Miyaji
Koki Nakano
Masanobu Nakayama
author_sort Ryo Kobayashi
title High-throughput production of force-fields for solid-state electrolyte materials
title_short High-throughput production of force-fields for solid-state electrolyte materials
title_full High-throughput production of force-fields for solid-state electrolyte materials
title_fullStr High-throughput production of force-fields for solid-state electrolyte materials
title_full_unstemmed High-throughput production of force-fields for solid-state electrolyte materials
title_sort high-throughput production of force-fields for solid-state electrolyte materials
publisher AIP Publishing LLC
series APL Materials
issn 2166-532X
publishDate 2020-08-01
description 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 the ab initio molecular dynamics simulation. The force-fields for LiZr2(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 the ab initio calculation to create reference data, which will greatly enhance the speed of exploration and screening of candidate materials.
url http://dx.doi.org/10.1063/5.0015373
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AT yasuhiromiyaji highthroughputproductionofforcefieldsforsolidstateelectrolytematerials
AT kokinakano highthroughputproductionofforcefieldsforsolidstateelectrolytematerials
AT masanobunakayama highthroughputproductionofforcefieldsforsolidstateelectrolytematerials
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