title: Structural and Theoretical Study of Strontium Borophosphate Glasses Using Raman Spectroscopy and ab Initio Molecular Orbital Method.
abstract: Strontium borophosphate glasses of composition xSrO·(1 - x)·[0.68B2O3·0.32P2O5], 0.40 ≤ x ≤ 0.68, have been prepared by fast quenching of high-temperature melts and studied using Raman spectroscopy. In order to comprehend and confirm the obtained spectroscopic Raman data, crystalline compounds and glass-ceramics of analogous compositions were also prepared and studied. Also, ab initio molecular electronic structure theory was used to predict and confirm the experimental vibrational spectra The comparison between theoretical and experimental results showed a good overall agreement. The analysis has focused on a new detailed interpretation of the P-O-B Raman bands. Also, the analysis has revealed a divergent modification of the reported glasses near the meta-stoichiometry where the dominant species in the glass network were found to be borophosphate chains [BP2O9]5-, pyrophosphate P2O74-, and orthophosphate PO43-units.
authors.affiliation: Department of Materials Science and Engineering, University of Ioannina , GR-45110 Ioannina, Greece.
authors.forename: Maria
authors.initials: M
authors.lastname: Anastasopoulou
authors.affiliation: Department of Materials Science and Engineering, University of Ioannina , GR-45110 Ioannina, Greece.|Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas , N. Plastira 100, GR-70013 Heraklion, Crete Greece.
authors.forename: Konstantinos C
authors.identifier: 0000-0002-4263-0524
authors.initials: KC
authors.lastname: Vasilopoulos
authors.affiliation: Department of Materials Science and Engineering, University of Ioannina , GR-45110 Ioannina, Greece.
authors.forename: Dimitrios
authors.initials: D
authors.lastname: Anagnostopoulos
authors.affiliation: Materials Science Department, University of Patras , Patras GR-26504, Greece.
authors.forename: Ioannis
authors.identifier: 0000-0002-8879-8816
authors.initials: I
authors.lastname: Koutselas
authors.affiliation: Department of Materials Science and Engineering, University of Ioannina , GR-45110 Ioannina, Greece.
authors.forename: Demetrios K
authors.initials: DK
authors.lastname: Papayannis
authors.affiliation: Department of Materials Science and Engineering, University of Ioannina , GR-45110 Ioannina, Greece.
authors.forename: Michael A
authors.identifier: 0000-0003-4344-0375
authors.initials: MA
authors.lastname: Karakassides