Predicting Q-Speciation in Binary Phosphate Glasses Using Statistical Mechanics

Mikkel S. Bødker, John Mauro, Sushmit Goyal, Randall E. Youngman, Morten M. Smedskjaer

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Predicting the compositional evolution of the atomic-scale structure of oxide glasses is important for developing quantitative composition-property models. In binary phosphate glasses, the addition of network modifiers generally leads to depolymerization of the networks as described by the Q-speciation, where Qn denotes PO4 tetrahedra with n number (between 0 and 3) of bridging P-O-P linkages per tetrahedron. Upon the initial creation of nonbridging oxygens and thus partly depolymerized Q species, a variety of network former-modifier interactions exist. Here, on the basis of 31P magic angle spinning nuclear magnetic resonance spectroscopy data from the literature, we present a statistical description of the compositional evolution of Q-speciation in these glasses by accounting for the relative enthalpic and entropic contributions to the bonding preferences. We show that the entire glass structure evolution can be predicted based on experimental structural information for only a few glass compositions in each series. The model also captures the differences in bonding preferences in glasses with different field strengths (charge-to-size ratio) of the modifier cations.

Original languageEnglish (US)
Pages (from-to)7609-7615
Number of pages7
JournalJournal of Physical Chemistry B
Volume122
Issue number30
DOIs
StatePublished - Aug 2 2018

Fingerprint

Statistical mechanics
statistical mechanics
phosphates
Phosphates
Glass
glass
tetrahedrons
depolymerization
Depolymerization
Magic angle spinning
magnetic resonance spectroscopy
Chemical analysis
linkages
Oxides
metal spinning
Nuclear magnetic resonance spectroscopy
Cations
field strength
Positive ions
Oxygen

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Bødker, Mikkel S. ; Mauro, John ; Goyal, Sushmit ; Youngman, Randall E. ; Smedskjaer, Morten M. / Predicting Q-Speciation in Binary Phosphate Glasses Using Statistical Mechanics. In: Journal of Physical Chemistry B. 2018 ; Vol. 122, No. 30. pp. 7609-7615.
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Predicting Q-Speciation in Binary Phosphate Glasses Using Statistical Mechanics. / Bødker, Mikkel S.; Mauro, John; Goyal, Sushmit; Youngman, Randall E.; Smedskjaer, Morten M.

In: Journal of Physical Chemistry B, Vol. 122, No. 30, 02.08.2018, p. 7609-7615.

Research output: Contribution to journalArticle

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