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Ab initio Theory of Elastic Properties of Rare-Gas Crystals Under High Pressure

Received: 22 January 2016     Accepted: 25 January 2016     Published: 19 February 2016
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Abstract

The quantum mechanical model of deformable and polarizable atoms has been developed for the research of the elastic properties of rare-gas crystals Ne, Ar, Kr, and Xe over a wide range of pressure. It is shown that it is impossible to reproduce the observed deviation from the Cauchy relation δ(p) for Ne, Kr, Xe adequately taking into account the many-body interaction only. The individual dependence δ(p) for each of the crystals is the result of two competing interactions, namely, the many-body interaction and the electron-phonon interaction, which manifests itself in a quadrupole deformation of atoms electron shells due to displacements of the nuclei. The contributions of these interactions to Ne, Kr, and Xe compensated each other with high precision that provides δ with a positive value which is weakly dependent on pressure. In case of Ar the many-body interaction prevails. The compressed Ar has a negative deviation from the Cauchy relation the absolute value of which increases with the rise of pressure. The consideration of the quadrupole deformation is of great importance for heavy rare-gas crystals Kr and Xe. The represented ab initio calculated dependences of Birch elastic moduli Bij(p) and δ(p) are in good agreement with the experiment.

Published in Journal of Photonic Materials and Technology (Volume 1, Issue 3)
DOI 10.11648/j.jmpt.20150103.11
Page(s) 46-61
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

Rare-Gas Crystals, High Pressure, Many-Body Interaction, Quadrupole Deformation of the Atomic Electron Shells

References
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    Elena P. Troitskaya, Vladimir V. Rumyantsev, Ekaterina A. Pilipenko, Ievgen Ie. Gorbenko. (2016). Ab initio Theory of Elastic Properties of Rare-Gas Crystals Under High Pressure. Journal of Photonic Materials and Technology, 1(3), 46-61. https://doi.org/10.11648/j.jmpt.20150103.11

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    ACS Style

    Elena P. Troitskaya; Vladimir V. Rumyantsev; Ekaterina A. Pilipenko; Ievgen Ie. Gorbenko. Ab initio Theory of Elastic Properties of Rare-Gas Crystals Under High Pressure. J. Photonic Mater. Technol. 2016, 1(3), 46-61. doi: 10.11648/j.jmpt.20150103.11

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    AMA Style

    Elena P. Troitskaya, Vladimir V. Rumyantsev, Ekaterina A. Pilipenko, Ievgen Ie. Gorbenko. Ab initio Theory of Elastic Properties of Rare-Gas Crystals Under High Pressure. J Photonic Mater Technol. 2016;1(3):46-61. doi: 10.11648/j.jmpt.20150103.11

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  • @article{10.11648/j.jmpt.20150103.11,
      author = {Elena P. Troitskaya and Vladimir V. Rumyantsev and Ekaterina A. Pilipenko and Ievgen Ie. Gorbenko},
      title = {Ab initio Theory of Elastic Properties of Rare-Gas Crystals Under High Pressure},
      journal = {Journal of Photonic Materials and Technology},
      volume = {1},
      number = {3},
      pages = {46-61},
      doi = {10.11648/j.jmpt.20150103.11},
      url = {https://doi.org/10.11648/j.jmpt.20150103.11},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jmpt.20150103.11},
      abstract = {The quantum mechanical model of deformable and polarizable atoms has been developed for the research of the elastic properties of rare-gas crystals Ne, Ar, Kr, and Xe over a wide range of pressure. It is shown that it is impossible to reproduce the observed deviation from the Cauchy relation δ(p) for Ne, Kr, Xe adequately taking into account the many-body interaction only. The individual dependence δ(p) for each of the crystals is the result of two competing interactions, namely, the many-body interaction and the electron-phonon interaction, which manifests itself in a quadrupole deformation of atoms electron shells due to displacements of the nuclei. The contributions of these interactions to Ne, Kr, and Xe compensated each other with high precision that provides δ with a positive value which is weakly dependent on pressure. In case of Ar the many-body interaction prevails. The compressed Ar has a negative deviation from the Cauchy relation the absolute value of which increases with the rise of pressure. The consideration of the quadrupole deformation is of great importance for heavy rare-gas crystals Kr and Xe. The represented ab initio calculated dependences of Birch elastic moduli Bij(p) and δ(p) are in good agreement with the experiment.},
     year = {2016}
    }
    

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  • TY  - JOUR
    T1  - Ab initio Theory of Elastic Properties of Rare-Gas Crystals Under High Pressure
    AU  - Elena P. Troitskaya
    AU  - Vladimir V. Rumyantsev
    AU  - Ekaterina A. Pilipenko
    AU  - Ievgen Ie. Gorbenko
    Y1  - 2016/02/19
    PY  - 2016
    N1  - https://doi.org/10.11648/j.jmpt.20150103.11
    DO  - 10.11648/j.jmpt.20150103.11
    T2  - Journal of Photonic Materials and Technology
    JF  - Journal of Photonic Materials and Technology
    JO  - Journal of Photonic Materials and Technology
    SP  - 46
    EP  - 61
    PB  - Science Publishing Group
    SN  - 2469-8431
    UR  - https://doi.org/10.11648/j.jmpt.20150103.11
    AB  - The quantum mechanical model of deformable and polarizable atoms has been developed for the research of the elastic properties of rare-gas crystals Ne, Ar, Kr, and Xe over a wide range of pressure. It is shown that it is impossible to reproduce the observed deviation from the Cauchy relation δ(p) for Ne, Kr, Xe adequately taking into account the many-body interaction only. The individual dependence δ(p) for each of the crystals is the result of two competing interactions, namely, the many-body interaction and the electron-phonon interaction, which manifests itself in a quadrupole deformation of atoms electron shells due to displacements of the nuclei. The contributions of these interactions to Ne, Kr, and Xe compensated each other with high precision that provides δ with a positive value which is weakly dependent on pressure. In case of Ar the many-body interaction prevails. The compressed Ar has a negative deviation from the Cauchy relation the absolute value of which increases with the rise of pressure. The consideration of the quadrupole deformation is of great importance for heavy rare-gas crystals Kr and Xe. The represented ab initio calculated dependences of Birch elastic moduli Bij(p) and δ(p) are in good agreement with the experiment.
    VL  - 1
    IS  - 3
    ER  - 

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Author Information
  • Galkin Institute for Physics & Engineering, Donetsk, Ukraine

  • Galkin Institute for Physics & Engineering, Donetsk, Ukraine

  • Galkin Institute for Physics & Engineering, Donetsk, Ukraine

  • Department of Physics and Nanotechnology of Institute of Physics, Mathematics and Information Technology, Lugansk Taras Shevchenko National University, Lugansk, Ukraine

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