Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses

Kuo Hao Lee, Yongjian Yang, Benedikt Ziebarth, Wolfgang Mannstadt, Mark J. Davis, John C. Mauro

Research output: Contribution to journalArticle

Abstract

In this study, we compare two sets of classical interatomic potentials for borosilicate glasses by investigating two major commercial borosilicate glasses, Borofloat®33 (Boro33) and N-BK7®, via molecular dynamics simulations. To evaluate the performance of the two potentials, structural and elastic properties are analyzed for the two glass compositions and are compared with available experimental values. We find that the potential by Wang et al. [M. Wang, N.M. Anoop Krishnan, B. Wang, M.M. Smedskjaer, J.C. Mauro, and M. Bauchy, J. Non. Cryst. Solids, 498 294–304 (2018)] provides a closer N4 value for Boro33 but underpredicts the N4 value for N-BK7. In contrast, the N4 value of N-BK7 using the potential of Deng and Du [L. Deng and J. Du, J. Am. Ceram. Soc., 102 [5] 2482–2505 (2019)] agrees well with the experimental data, but that of Boro33 sample is overpredicted. Our result also indicates that Wang's potential gives a better prediction in the short-range structure, while Du's potential provides a closer medium-range structure compared with the experimental data. Neither set of potentials is able to provide accurate predictions of elastic moduli. Wang's potential predicts lower elastic modulus due to the under predicted N4 value, whereas Du's potential yields higher elastic modulus compared with the experimental values, resulting from its overpredicted N4 value.

Original languageEnglish (US)
Article number119736
JournalJournal of Non-Crystalline Solids
Volume528
DOIs
StatePublished - Jan 15 2020

Fingerprint

Borosilicate glass
borosilicate glass
Molecular dynamics
Elastic moduli
molecular dynamics
evaluation
Computer simulation
simulation
modulus of elasticity
Glass
Chemical analysis
predictions
elastic properties
glass

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

Cite this

Lee, Kuo Hao ; Yang, Yongjian ; Ziebarth, Benedikt ; Mannstadt, Wolfgang ; Davis, Mark J. ; Mauro, John C. / Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses. In: Journal of Non-Crystalline Solids. 2020 ; Vol. 528.
@article{fbf0d07701f34dee803cfb260046c099,
title = "Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses",
abstract = "In this study, we compare two sets of classical interatomic potentials for borosilicate glasses by investigating two major commercial borosilicate glasses, Borofloat{\circledR}33 (Boro33) and N-BK7{\circledR}, via molecular dynamics simulations. To evaluate the performance of the two potentials, structural and elastic properties are analyzed for the two glass compositions and are compared with available experimental values. We find that the potential by Wang et al. [M. Wang, N.M. Anoop Krishnan, B. Wang, M.M. Smedskjaer, J.C. Mauro, and M. Bauchy, J. Non. Cryst. Solids, 498 294–304 (2018)] provides a closer N4 value for Boro33 but underpredicts the N4 value for N-BK7. In contrast, the N4 value of N-BK7 using the potential of Deng and Du [L. Deng and J. Du, J. Am. Ceram. Soc., 102 [5] 2482–2505 (2019)] agrees well with the experimental data, but that of Boro33 sample is overpredicted. Our result also indicates that Wang's potential gives a better prediction in the short-range structure, while Du's potential provides a closer medium-range structure compared with the experimental data. Neither set of potentials is able to provide accurate predictions of elastic moduli. Wang's potential predicts lower elastic modulus due to the under predicted N4 value, whereas Du's potential yields higher elastic modulus compared with the experimental values, resulting from its overpredicted N4 value.",
author = "Lee, {Kuo Hao} and Yongjian Yang and Benedikt Ziebarth and Wolfgang Mannstadt and Davis, {Mark J.} and Mauro, {John C.}",
year = "2020",
month = "1",
day = "15",
doi = "10.1016/j.jnoncrysol.2019.119736",
language = "English (US)",
volume = "528",
journal = "Journal of Non-Crystalline Solids",
issn = "0022-3093",
publisher = "Elsevier",

}

Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses. / Lee, Kuo Hao; Yang, Yongjian; Ziebarth, Benedikt; Mannstadt, Wolfgang; Davis, Mark J.; Mauro, John C.

In: Journal of Non-Crystalline Solids, Vol. 528, 119736, 15.01.2020.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses

AU - Lee, Kuo Hao

AU - Yang, Yongjian

AU - Ziebarth, Benedikt

AU - Mannstadt, Wolfgang

AU - Davis, Mark J.

AU - Mauro, John C.

PY - 2020/1/15

Y1 - 2020/1/15

N2 - In this study, we compare two sets of classical interatomic potentials for borosilicate glasses by investigating two major commercial borosilicate glasses, Borofloat®33 (Boro33) and N-BK7®, via molecular dynamics simulations. To evaluate the performance of the two potentials, structural and elastic properties are analyzed for the two glass compositions and are compared with available experimental values. We find that the potential by Wang et al. [M. Wang, N.M. Anoop Krishnan, B. Wang, M.M. Smedskjaer, J.C. Mauro, and M. Bauchy, J. Non. Cryst. Solids, 498 294–304 (2018)] provides a closer N4 value for Boro33 but underpredicts the N4 value for N-BK7. In contrast, the N4 value of N-BK7 using the potential of Deng and Du [L. Deng and J. Du, J. Am. Ceram. Soc., 102 [5] 2482–2505 (2019)] agrees well with the experimental data, but that of Boro33 sample is overpredicted. Our result also indicates that Wang's potential gives a better prediction in the short-range structure, while Du's potential provides a closer medium-range structure compared with the experimental data. Neither set of potentials is able to provide accurate predictions of elastic moduli. Wang's potential predicts lower elastic modulus due to the under predicted N4 value, whereas Du's potential yields higher elastic modulus compared with the experimental values, resulting from its overpredicted N4 value.

AB - In this study, we compare two sets of classical interatomic potentials for borosilicate glasses by investigating two major commercial borosilicate glasses, Borofloat®33 (Boro33) and N-BK7®, via molecular dynamics simulations. To evaluate the performance of the two potentials, structural and elastic properties are analyzed for the two glass compositions and are compared with available experimental values. We find that the potential by Wang et al. [M. Wang, N.M. Anoop Krishnan, B. Wang, M.M. Smedskjaer, J.C. Mauro, and M. Bauchy, J. Non. Cryst. Solids, 498 294–304 (2018)] provides a closer N4 value for Boro33 but underpredicts the N4 value for N-BK7. In contrast, the N4 value of N-BK7 using the potential of Deng and Du [L. Deng and J. Du, J. Am. Ceram. Soc., 102 [5] 2482–2505 (2019)] agrees well with the experimental data, but that of Boro33 sample is overpredicted. Our result also indicates that Wang's potential gives a better prediction in the short-range structure, while Du's potential provides a closer medium-range structure compared with the experimental data. Neither set of potentials is able to provide accurate predictions of elastic moduli. Wang's potential predicts lower elastic modulus due to the under predicted N4 value, whereas Du's potential yields higher elastic modulus compared with the experimental values, resulting from its overpredicted N4 value.

UR - http://www.scopus.com/inward/record.url?scp=85074300927&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85074300927&partnerID=8YFLogxK

U2 - 10.1016/j.jnoncrysol.2019.119736

DO - 10.1016/j.jnoncrysol.2019.119736

M3 - Article

AN - SCOPUS:85074300927

VL - 528

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

M1 - 119736

ER -