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Ab Initio Theory of the Equations of State for Light Rare-Gas Crystals

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Advanced Materials

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 224))

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Abstract

Nonempirical equations of state of compressed Ne and Ar crystals are studied on the base of the earlier-obtained ab initio adiabatic potential . The paired and three-body short-range repulsive potentials are calculated by the Hartree-Fock method on the base of localized functions with their exact mutual orthogonalization and do not contain experimentally determined parameters. The theory is compared with the experiment and results of calculations by other authors. Analysis of the proposed equations of state for large compressions has shown the importance of taking into account the three-body interaction and the terms of the higher order in the overlap integral in compressed Ne and the sufficiency of the quadratic approximation in the orthogonalization of functions in Ar.

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Acknowledgements

The work was supported by the Ministry of Education and Science of the Russian Federation: projects Nos. 3.6371.2017/8.9, 3.6439.2017/8.9 (the basic part of the state task). The equipment of the Center of Research Institute of Physics SFedU was used.

Author information

Authors and Affiliations

  1. Lugansk Taras Shevchenko National University, Lugansk, Ukraine

    Ievgen Ie. Gorbenko

  2. A.A. Galkin Physics and Technology Institute, Donetsk, Ukraine

    Elena P. Troitskaya & Ekaterina A. Pilipenko

  3. Research Institute of Physics, Southern Federal University, Rostov-on-Don, Russia

    Ilya A. Verbenko & Yuriy I. Yurasov

  4. Southern Scientific Centre RAS, Rostov-on-Don, Russia

    Yuriy I. Yurasov

Authors
  1. Ievgen Ie. Gorbenko
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  2. Elena P. Troitskaya
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  3. Ekaterina A. Pilipenko
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  4. Ilya A. Verbenko
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  5. Yuriy I. Yurasov
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Corresponding author

Correspondence to Ievgen Ie. Gorbenko .

Editor information

Editors and Affiliations

  1. I. I. Vorovich Mathematics, Mechanics and Computer Sciences Institute, Southern Federal University, Rostov-on-Don, Russia

    Ivan A. Parinov

  2. Department of Microelectronics Engineering, National Kaohsiung University of Science and Technology, Kaohsiung, Taiwan

    Shun-Hsyung Chang

  3. Mechanical Engineering Department, Korea Maritime and Ocean University, Busan, Korea (Republic of)

    Yun-Hae Kim

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Gorbenko, I.I., Troitskaya, E.P., Pilipenko, E.A., Verbenko, I.A., Yurasov, Y.I. (2019). Ab Initio Theory of the Equations of State for Light Rare-Gas Crystals. In: Parinov, I., Chang, SH., Kim, YH. (eds) Advanced Materials. Springer Proceedings in Physics, vol 224. Springer, Cham. https://doi.org/10.1007/978-3-030-19894-7_16

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