# Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields

https://mdr.nims.go.jp/datasets/5091a091-4dd0-4373-9717-e05e19668a93

## File

- [1-s2.0-S0022309323005793-main.pdf](https://mdr.nims.go.jp/filesets/d868f265-c463-40b6-ba61-3498921f55dd/download) ([Detail](https://mdr.nims.go.jp/filesets/d868f265-c463-40b6-ba61-3498921f55dd.md))

## Id

5091a091-4dd0-4373-9717-e05e19668a93

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-02-28T07:51:49.442274Z

## Updated at

2024-03-05T07:30:21.993446Z

## Published at

2024-03-05T07:30:22.063275Z

## Doi



## First published url

https://doi.org/10.1016/j.jnoncrysol.2023.122714

## Date published

2023-11-25

## Recorded date published

2024-2

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17
    (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields'
  title_type: original
  lang: en

## Description

- description: "Although molecular dynamics (MD) simulation is a powerful tool for
    investigating the atomic-scale structures of complex materials, several challenges
    limit their reliable and accurate application to multi-component glass systems.
    The available force fields (FFs) that can treat many elements in a multi-component
    glass are limited, and even if such a FF exists, its accuracy is suspicious due
    to the large variety and complexity of chemical environments in these materials.
    First-principles calculations based on the density functional theory (DFT) are
    reliable, but prohibitively expensive with conventional methods.\r\nIn this study,
    we use large-scale DFT techniques and demonstrate that it is possible to perform
    efficient and accurate DFT calculations of multi-component glass systems, such
    as  (SiO$_2$)$_{0.70}$(Al$_2$O$_3$)$_{0.13}$($X$O)$_{0.17}$ ($X$ = Mg, Ca, Sr,
    Ba), containing about 1,000--5,000 atoms. \r\nFrom the results of large-scale
    DFT calculations, we evaluate the accuracy of some classical FFs, \r\nand show
    that the accuracy for non-bridging oxygen atoms is very low especially when the
    Si--O distance is short. Large differences in the distribution of Si--O--Si angles
    observed in the FF-MD and DFT-MD simulations \r\nand the unique electronic structure
    in the case of $X$=Mg are also discussed. "
  description_type: abstract
  lang: und

## Creator

- name: Atsushi Tanaka
  role: author
- name: Atsuki Saito
  role: author
- name: Takashi Murata
  role: author
- name: Ayako Nakata
  role: author
  orcid: https://orcid.org/0000-0002-3311-6283
  organization: National Institute for Materials Science
- name: Tsuyoshi Miyazaki
  role: author
  orcid: https://orcid.org/0000-0003-3534-4404
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Elsevier BV

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## Keyword

- subject: Multi-component glass
  schema: not_defined
- subject: First-principles calculations
  schema: not_defined
- subject: Large-scale DFT
  schema: not_defined
- subject: Classical force fields
  schema: not_defined
- subject: Molecular dynamics simulations
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of Non-Crystalline Solids
  issn: '00223093'
  volume: '625'
  start_page: 122714
  article_number: '122714'

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## Funding

- identifier: JP20H05883
  funder_name: MEXT, Japan and JSPS Grant-in-Aid
  description: Trans- formative Research Areas (A) ‘‘Hyper-Ordered Structures Science’’
- identifier: 2019B2007
  funder_name: JASRI
  description: synchrotron radiation experiments

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## Fileset

- id: d868f265-c463-40b6-ba61-3498921f55dd
  filename: 1-s2.0-S0022309323005793-main.pdf
  content_type: application/pdf
  size: 3369116
  md5: 964f483a2a2572c7c3c30e44e1faee3d

## Thumbnail

fileset_id: d868f265-c463-40b6-ba61-3498921f55dd
filename: 1-s2.0-S0022309323005793-main.pdf