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Lattice dynamics
Specific heat capacity and the Debye temperature of a compressed crystalline neon in the model of deformable atoms
E. P. Troitskayaa, E. A. Pilipenkoa, E. E. Gorbenkob a O O Galkin Donetsk Institute for Physics and Engineering, National Academy of Sciences of Ukraine
b Luhansk Taras Schevchenko State Pedagogical University
Abstract:
The thermodynamic properties of a compressed Ne crystal are studied theoretically ab initio with the allowance for the many-body interaction in the deformable atom model. In the repulsion potential, in parallel to the three-body interaction related to the overlap of electron shells of atom, the deformation of electron shells of dipole-type atoms is taken into account in the pair and three-body approximations. The specific heat capacity and the Debye temperature are calculated over wide range of pressures and temperatures using a dynamic matrix on the base of nonempiric short-range repulsion potential and the integration over ten main-value points of the Chadi–Kohen method. The contributions of three-body forces related to the overlap of the electron shells of atoms and also a deformation of the electron shells are shown to increase the specific heat capacity of the compressed fcc-Ne gas even at a zero pressure. The calculated temperature dependences agree well with the available experimental data and the calculations of other researchers.
Keywords:
rare-gas crystals, three-body interaction, deformation of electron shells, phonon frequencies, specific heat capacity, the Debye temperature, high pressure.
Received: 14.08.2020 Revised: 14.08.2020 Accepted: 14.08.2020
Citation:
E. P. Troitskaya, E. A. Pilipenko, E. E. Gorbenko, “Specific heat capacity and the Debye temperature of a compressed crystalline neon in the model of deformable atoms”, Fizika Tverdogo Tela, 62:12 (2020), 2129–2134; Phys. Solid State, 62:12 (2020), 2393–2399
Linking options:
https://www.mathnet.ru/eng/ftt8229 https://www.mathnet.ru/eng/ftt/v62/i12/p2129
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Abstract page: | 56 | Full-text PDF : | 74 |
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