Octahedral oxide glass network in ambient pressure neodymium titanate
Abstract
Abstract Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti and Nd. Six total structure factors are analyzed (5 neutron + 1 X-ray) to obtain complementary sensitivities to O and Ti/Nd scattering, and an empirical potential structure refinement (EPSR) provides a structural model consistent with the experimental measurements. Glass density is estimated as 4.72(13) g cm −3 , consistent with direct measurements. The EPSR model indicates nearest neighbor interactions for Ti-O at $$$$\overline{r}_{TiO}$$$$ = 1.984(11) Å with coordination of $$$$n_{TiO}$$$$ = 5.72(6) and for Nd-O at $$$$\overline{r}_{NdO}$$$$ = 2.598(22) Å with coordination of $$$$n_{NdO}$$$$ = 7.70(26), in reasonable agreement with neutron first order difference functions for Ti and Nd. The titanate glass network comprises a mixture of distorted Ti-O 5 and Ti-O 6 polyhedra connected via 71% corner-sharing and 23% edge-sharing. The O-Ti coordination environments include 15% nonbridging O-Ti 1 , 51% bridging O-Ti 2 , and 32% tricluster O-Ti 3 . This structure is highly unusual for oxide glasses melt-quenched at ambient pressure, as it consists of Ti-O x predominantly in octahedral (with nearly no tetrahedral) coordination.
- Authors:
- Publication Date:
- Research Org.:
- Materials Development, Inc., Evanston, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Aeronautics and Space Administration (NASA); National Science Foundation (NSF)
- OSTI Identifier:
- 1868384
- Alternate Identifier(s):
- OSTI ID: 1904380
- Grant/Contract Number:
- SC0018601; AC02-06CH11357; 80NSSC19K1288; ECCS-2025633; DMR-1720139
- Resource Type:
- Published Article
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Name: Scientific Reports Journal Volume: 12 Journal Issue: 1; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; atomistic models; characterization and analytical techniques; structure of solids and liquids
Citation Formats
Wilke, Stephen K., Alderman, Oliver L. G., Benmore, Chris J., Neuefeind, Jörg, and Weber, Richard. Octahedral oxide glass network in ambient pressure neodymium titanate. United Kingdom: N. p., 2022.
Web. doi:10.1038/s41598-022-12342-x.
Wilke, Stephen K., Alderman, Oliver L. G., Benmore, Chris J., Neuefeind, Jörg, & Weber, Richard. Octahedral oxide glass network in ambient pressure neodymium titanate. United Kingdom. https://doi.org/10.1038/s41598-022-12342-x
Wilke, Stephen K., Alderman, Oliver L. G., Benmore, Chris J., Neuefeind, Jörg, and Weber, Richard. Wed .
"Octahedral oxide glass network in ambient pressure neodymium titanate". United Kingdom. https://doi.org/10.1038/s41598-022-12342-x.
@article{osti_1868384,
title = {Octahedral oxide glass network in ambient pressure neodymium titanate},
author = {Wilke, Stephen K. and Alderman, Oliver L. G. and Benmore, Chris J. and Neuefeind, Jörg and Weber, Richard},
abstractNote = {Abstract Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti and Nd. Six total structure factors are analyzed (5 neutron + 1 X-ray) to obtain complementary sensitivities to O and Ti/Nd scattering, and an empirical potential structure refinement (EPSR) provides a structural model consistent with the experimental measurements. Glass density is estimated as 4.72(13) g cm −3 , consistent with direct measurements. The EPSR model indicates nearest neighbor interactions for Ti-O at $$\overline{r}_{TiO}$$ r ¯ TiO = 1.984(11) Å with coordination of $$n_{TiO}$$ n TiO = 5.72(6) and for Nd-O at $$\overline{r}_{NdO}$$ r ¯ NdO = 2.598(22) Å with coordination of $$n_{NdO}$$ n NdO = 7.70(26), in reasonable agreement with neutron first order difference functions for Ti and Nd. The titanate glass network comprises a mixture of distorted Ti-O 5 and Ti-O 6 polyhedra connected via 71% corner-sharing and 23% edge-sharing. The O-Ti coordination environments include 15% nonbridging O-Ti 1 , 51% bridging O-Ti 2 , and 32% tricluster O-Ti 3 . This structure is highly unusual for oxide glasses melt-quenched at ambient pressure, as it consists of Ti-O x predominantly in octahedral (with nearly no tetrahedral) coordination.},
doi = {10.1038/s41598-022-12342-x},
journal = {Scientific Reports},
number = 1,
volume = 12,
place = {United Kingdom},
year = {Wed May 18 00:00:00 EDT 2022},
month = {Wed May 18 00:00:00 EDT 2022}
}
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