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

doi:10.1016/j.jpcs.2021.110512

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 journal › Article (Academic Journal) › peer-review

30 Citations (Scopus)

199 Downloads (Pure)

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 language	English
Article number	110512
Number of pages	10
Journal	Journal of Physics and Chemistry of Solids
Volume	162
Early online date	1 Dec 2021
DOIs	https://doi.org/10.1016/j.jpcs.2021.110512
Publication status	Published - 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

Research Groups and Themes

Physical & Theoretical

Keywords

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

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10.1016/j.jpcs.2021.110512

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Cite this

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title = "Lattice dynamics and thermodynamic peropties of Y3Al5O12 (YAG)",

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. ",

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

author = "Markos Poulos and Stefanos Giaremis and John Arvanitidis and Dimitris Christofilos and Sotirios Ves and Markus Hehlen and Allan, \{Neil L\} and Chris Mohn and Konstantinos Papagelis",

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: {\textcopyright} 2021 Elsevier Ltd",

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doi = "10.1016/j.jpcs.2021.110512",

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T1 - Lattice dynamics and thermodynamic peropties of Y3Al5O12 (YAG)

AU - Poulos, Markos

AU - Giaremis, Stefanos

AU - Arvanitidis, John

AU - Christofilos, Dimitris

AU - Ves, Sotirios

AU - Hehlen, Markus

AU - Allan, Neil L

AU - Mohn, Chris

AU - Papagelis, Konstantinos

N1 - 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

PY - 2022/3/1

Y1 - 2022/3/1

N2 - 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.

AB - 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.

KW - Garnet

KW - YAG

KW - Lattice dynamics

KW - Inelastic neutron scattering

KW - DFT

KW - Shell model

KW - Raman

KW - Infrared

KW - Quasi-harmonic approximation

KW - Vibrational thermodynamics

KW - Elastic constants

U2 - 10.1016/j.jpcs.2021.110512

DO - 10.1016/j.jpcs.2021.110512

M3 - Article (Academic Journal)

SN - 0022-3697

VL - 162

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

M1 - 110512

ER -