Brillouin scattering and molecular dynamics study of the elastic properties of Pb (Mg1/3 Nb2/3) O3

Muhtar Ahart; Aravind Asthagiri; Zuo Guang Ye; Przemyslaw Dera; Ho Kwang Mao; Ronald E. Cohen; Russell J. Hemley

doi:10.1103/PhysRevB.75.144410

Brillouin scattering and molecular dynamics study of the elastic properties of Pb (Mg1/3 Nb2/3) O3

Muhtar Ahart
, Aravind Asthagiri
, Zuo Guang Ye
, Przemyslaw Dera
, Ho Kwang Mao
, Ronald E. Cohen
, Russell J. Hemley

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

We report the complete set of elastic constants and the bulk modulus for single-crystal Pb (Mg1/3 Nb2/3) O3 (PMN) at room temperature obtained from Brillouin spectroscopy and molecular-dynamics (MD) simulations. The bulk modulus from Brillouin spectroscopy is found to be 103 GPa, in good agreement with earlier x-ray studies. We also derived the refractive index along all principal axes and found PMN to be optically isotropic, with a refractive index value of 2.52±0.02. PMN shows elastic anisotropy with A=1.7. The MD simulations of PMN using the random site model overestimate the elastic constants by 20-50 GPa and the bulk modulus of 148 GPa, but the elastic anisotropy matches the Brillouin results of A=1.7. We also determined the elastic constants for various models of PMN and we predict variation in the elastic constants based on chemical ordering.

Original language	English
Article number	144410
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	75
Issue number	14
DOIs	https://doi.org/10.1103/PhysRevB.75.144410
State	Published - 10 Apr 2007
Externally published	Yes

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title = "Brillouin scattering and molecular dynamics study of the elastic properties of Pb (Mg1/3 Nb2/3) O3",

abstract = "We report the complete set of elastic constants and the bulk modulus for single-crystal Pb (Mg1/3 Nb2/3) O3 (PMN) at room temperature obtained from Brillouin spectroscopy and molecular-dynamics (MD) simulations. The bulk modulus from Brillouin spectroscopy is found to be 103 GPa, in good agreement with earlier x-ray studies. We also derived the refractive index along all principal axes and found PMN to be optically isotropic, with a refractive index value of 2.52±0.02. PMN shows elastic anisotropy with A=1.7. The MD simulations of PMN using the random site model overestimate the elastic constants by 20-50 GPa and the bulk modulus of 148 GPa, but the elastic anisotropy matches the Brillouin results of A=1.7. We also determined the elastic constants for various models of PMN and we predict variation in the elastic constants based on chemical ordering.",

author = "Muhtar Ahart and Aravind Asthagiri and Ye, \{Zuo Guang\} and Przemyslaw Dera and Mao, \{Ho Kwang\} and Cohen, \{Ronald E.\} and Hemley, \{Russell J.\}",

year = "2007",

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day = "10",

doi = "10.1103/PhysRevB.75.144410",

language = "英语",

volume = "75",

journal = "Physical Review B - Condensed Matter and Materials Physics",

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T1 - Brillouin scattering and molecular dynamics study of the elastic properties of Pb (Mg1/3 Nb2/3) O3

AU - Ahart, Muhtar

AU - Asthagiri, Aravind

AU - Ye, Zuo Guang

AU - Dera, Przemyslaw

AU - Mao, Ho Kwang

AU - Cohen, Ronald E.

AU - Hemley, Russell J.

PY - 2007/4/10

Y1 - 2007/4/10

N2 - We report the complete set of elastic constants and the bulk modulus for single-crystal Pb (Mg1/3 Nb2/3) O3 (PMN) at room temperature obtained from Brillouin spectroscopy and molecular-dynamics (MD) simulations. The bulk modulus from Brillouin spectroscopy is found to be 103 GPa, in good agreement with earlier x-ray studies. We also derived the refractive index along all principal axes and found PMN to be optically isotropic, with a refractive index value of 2.52±0.02. PMN shows elastic anisotropy with A=1.7. The MD simulations of PMN using the random site model overestimate the elastic constants by 20-50 GPa and the bulk modulus of 148 GPa, but the elastic anisotropy matches the Brillouin results of A=1.7. We also determined the elastic constants for various models of PMN and we predict variation in the elastic constants based on chemical ordering.

AB - We report the complete set of elastic constants and the bulk modulus for single-crystal Pb (Mg1/3 Nb2/3) O3 (PMN) at room temperature obtained from Brillouin spectroscopy and molecular-dynamics (MD) simulations. The bulk modulus from Brillouin spectroscopy is found to be 103 GPa, in good agreement with earlier x-ray studies. We also derived the refractive index along all principal axes and found PMN to be optically isotropic, with a refractive index value of 2.52±0.02. PMN shows elastic anisotropy with A=1.7. The MD simulations of PMN using the random site model overestimate the elastic constants by 20-50 GPa and the bulk modulus of 148 GPa, but the elastic anisotropy matches the Brillouin results of A=1.7. We also determined the elastic constants for various models of PMN and we predict variation in the elastic constants based on chemical ordering.

UR - https://www.scopus.com/pages/publications/34247096499

U2 - 10.1103/PhysRevB.75.144410

DO - 10.1103/PhysRevB.75.144410

M3 - 文章

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SN - 1098-0121

VL - 75

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 14

M1 - 144410

ER -

Brillouin scattering and molecular dynamics study of the elastic properties of Pb (Mg1/3 Nb2/3) O3

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