Vibrational and structural properties of P2O5 glass: Advances from a combined modeling approach

N. S. Shcheblanov, L. Giacomazzi, M. E. Povarnitsyn, S. Kohara, L. Martin-Samos, G. Mountjoy, R. J. Newport, R. C. Haworth, N. Richard, and N. Ollier
Phys. Rev. B 100, 134309 – Published 18 October 2019

Abstract

We present experimental measurements and ab initio simulations of the crystalline and amorphous phases of P2O5. The calculated Raman, infrared, and vibrational density of states (VDOS) spectra are in excellent agreement with experimental measurements and contain the signatures of all the peculiar local structures of the amorphous phase, namely, bridging and nonbridging (double-bonded or terminal) oxygens and tetrahedral PO4 units associated with Q2, Q3, and Q4 species (Qn denotes the various types of PO4 tetrahedra, with n being the number of bridging oxygen atoms that connect the tetrahedra to the rest of the network). In order to reveal the internal structure of the vibrational spectrum, the characteristics of vibrational modes in different frequency ranges are investigated using a mode-projection approach at different symmetries based on the Td symmetry group. In particular, the VDOS spectrum in the range from 600 to 870 cm1 is dominated by bending (F2b) motions related to bridging oxygen and phosphorus (800 cm1 band) atoms, while the high-frequency doublet zone (870–1250 cm1) is associated mostly with the asymmetric (F2s) and symmetric (A1) stretching modes, and most prominent peak around 1400 cm1 (exp. 1380 cm1) is mainly due to asymmetric stretching vibrations supported by double-bonded oxygen atoms. The lower-frequency range below 600 cm1 is shown to arise from a mixture of bending (E and F2b) and rotation (F1) modes. The scissors bending (E) and rotation (F1) modes are well localized below 600 cm1, whereas the F2b bending modes spread further into the range 600–870 cm1. The projections of the eigenmodes onto Q2, Q3, and Q4 species yield well-defined contributions at frequencies in striking correspondence with the positions of the Raman and infrared bands.

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  • Received 2 July 2019
  • Revised 11 September 2019

DOI:https://doi.org/10.1103/PhysRevB.100.134309

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

N. S. Shcheblanov1,*, L. Giacomazzi2,3, M. E. Povarnitsyn4, S. Kohara5,6,7,†, L. Martin-Samos3, G. Mountjoy8, R. J. Newport8, R. C. Haworth8, N. Richard9, and N. Ollier1

  • 1Laboratoire des Solides Irradiés CEA-CNRS, École polytechnique, F-91128 Palaiseau, France
  • 2Materials Research Laboratory, University of Nova Gorica, Vipavska 11c, SI-5270 Ajdovščina, Slovenia
  • 3CNR-IOM/Democritos National Simulation Center, Istituto Officina dei Materiali, c/o SISSA, via Bonomea 265, I-34136 Trieste, Italy
  • 4Joint Institute for High Temperatures, RAS, 13 Building 2 Izhorskaya Street, Moscow 125412, Russia
  • 5Research Center for Advanced Measurement and Characterization, National Institute for Materials Science, Hyogo 679-5148, Japan
  • 6Center for Materials Research by Information Integration, Research and Services Division of Materials Data and Integrated System, NIMS, Ibaraki 305-0047, Japan
  • 7PRESTO, Japan Science and Technology Agency, Tokyo 102-0076, Japan
  • 8School of Physical Sciences, University of Kent, Canterbury CT2 7NH, United Kingdom
  • 9CEA, DAM, DIF, Bruyères-le-Châtel, F-91297 Arpajon Cedex, France

  • *n.s.shcheblanov@gmail.com
  • skohara@icloud.com

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Issue

Vol. 100, Iss. 13 — 1 October 2019

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