Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential

Sun, Wei; Veenhuizen, Keith; Marsh, Jacob; Dierolf, Volkmar; Jain, Himanshu

doi:10.1016/j.commatsci.2022.111307

Title: Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential

Journal Article · 27 February 2022 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2022.111307 · OSTI ID:1875223

Sun, Wei ^[1]; Veenhuizen, Keith ^[2]; Marsh, Jacob ^[2];

^[3];

^[3]

Lehigh Univ., Bethlehem, PA (United States); Lehigh University
Lebanon Valley College, Annville, PA (United States)
Lehigh Univ., Bethlehem, PA (United States)

A partial charge empirical potential for the Nb-O pair has been developed based on existing parameters of other pairs in a Teter potential to enable molecular dynamics simulations of both lithium niobate crystal and lithium niobosilicate glasses. The developed potential is capable of describing structural features of lithium niobosilicate glasses in a wide composition range, including niobium coordination number and bond length, density, bond angle distribution, polyhedral distribution and fraction of bridging oxygen. Furthermore, the results obtained using this new potential show good agreement with experimental data of density and structure from Raman spectroscopy of lithium niobosilicate glasses and X-ray absorption spectroscopy near Nb K-edge.

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Research Organization:: Lehigh Univ., Bethlehem, PA (United States)

Sponsoring Organization:: National Science Foundation; USDOE Energy Information Administration (EIA), Office of Energy Analysis; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0005010; SC0012704

OSTI ID:: 1875223

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 207; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
EXAFS
Glass structure
Lithium niobosilicate glass
Molecular dynamics
Potential development
Raman spectroscopy

Title: Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential

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