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. |
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Copyright © The Author(s), 2016. Published by Science Publishing Group |
Rare-Gas Crystals, High Pressure, Many-Body Interaction, Quadrupole Deformation of the Atomic Electron Shells
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APA Style
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
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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Download@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}
}
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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