Lattice dynamics and thermodynamic peropties of Y3Al5O12 (YAG)

Markos Poulos, Stefanos Giaremis, John Arvanitidis, Dimitris Christofilos, Sotirios Ves, Markus Hehlen, Neil L Allan, Chris Mohn, Konstantinos Papagelis*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

9 Citations (Scopus)
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Abstract

We present inelastic neutron scattering measurements of Y3Al5O12. The measured neutron-weighted phonon density-of-states and optical phonon frequencies are compared with the results from atomistic calculations within the Quasi-Harmonic Approximation (QHA) over a wide temperature range, using both first principles
density functional theory calculations and also an extended empirical interatomic-potential shell model scheme.
The phonon-related thermodynamic and elastic properties calculated within the QHA are in excellent agreement with the available experimental data.
Original languageEnglish
Article number110512
Number of pages10
JournalJournal of Physics and Chemistry of Solids
Volume162
Early online date1 Dec 2021
DOIs
Publication statusPublished - 1 Mar 2022

Bibliographical note

Funding Information:
We would like to thank Ms T. Zorba for her technical assistance in the IR measurements. This work benefited from the use of the Pharos beamline at the Lujan Center at Los Alamos Neutron Science Center, funded by the Department of Energy (DOE) Office of Basic Energy Sciences and by Los Alamos National Laboratory (LANL) funded by the DOE under Contract No. W-7405-ENG-36 . We thank Dr. F.R. Trouw (LANL), for assistance with the inelastic neutron scattering experiments. C.E.M. is funded by the Research Council of Norway's Centers of Excellence Project ( 223272 ). Results presented in this work have been also produced using the Aristotle University of Thessaloniki (AUTh) High Performance Computing Infrastructure and Resources.

Funding Information:
We would like to thank Ms T. Zorba for her technical assistance in the IR measurements. This work benefited from the use of the Pharos beamline at the Lujan Center at Los Alamos Neutron Science Center, funded by the Department of Energy (DOE) Office of Basic Energy Sciences and by Los Alamos National Laboratory (LANL) funded by the DOE under Contract No. W-7405-ENG-36. We thank Dr. F.R. Trouw (LANL), for assistance with the inelastic neutron scattering experiments. C.E.M. is funded by the Research Council of Norway's Centers of Excellence Project (223272). Results presented in this work have been also produced using the Aristotle University of Thessaloniki (AUTh) High Performance Computing Infrastructure and Resources.

Publisher Copyright:
© 2021 Elsevier Ltd

Keywords

  • Garnet
  • YAG
  • Lattice dynamics
  • Inelastic neutron scattering
  • DFT
  • Shell model
  • Raman
  • Infrared
  • Quasi-harmonic approximation
  • Vibrational thermodynamics
  • Elastic constants

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