Open AccessУдельная теплоемкость и температура Дебая сжатого кристаллического неона в модели деформируемых атомов
Author(s) -
Е.П. Троицкая,
Е.А. Пилипенко,
Е.Е. Горбенко
Publication year - 2020
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2020.12.50217.170
Subject(s) - neon , debye model , ab initio , electron , atomic physics , ab initio quantum chemistry methods , dipole , deformation (meteorology) , atmospheric temperature range , chemistry , condensed matter physics , molecular physics , thermodynamics , physics , argon , quantum mechanics , organic chemistry , molecule , meteorology
The thermodynamic properties of compressed neon crystal has been theoretically investigated within the ab initio approach taking into account the many-body interaction in the model of deformable atoms. In the short-range repulsive potential, along with the three-body interaction associated with the overlap of the electron shells of atoms, deformation of electron shells of dipole-type atoms is taken into account in the pair and three-particle approximations. The specific heat capacities and the Debye temperature in a wide pressure and temperature range have been calculated using the dynamic matrix constructed with the ab initio short-range repulsive potential and integration over the mean value points of the Chadi–Kohen method. It is shown that the contributions of three-body forces associated with both the overlap of the electron shells of atoms and the deformation of the electron shells increase the value of specific heat of compressed neon face-centered cubic crystals even at zero pressure. The temperature dependences are obtained in good agreement with the available experiment data and calculation results obtained by other researchers.