Lattice dynamics in light rare-gas crystals under pressure |
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Authors: | E P Troitskaya Val V Chabanenko and E E Horbenko |
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Institution: | 1.Donetsk Galkin Institute for Physics and Engineering, National Academy of Sciences of Ukraine, ul. R. Luxemburg 72, Donetsk, 83114, Ukraine ;2.Luhansk Taras Shevchenko State University, ul. Oboronnaya 2, Luhansk, 91011, Ukraine ; |
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Abstract: | The lattice dynamics of compressed neon and argon crystals has been theoretically investigated within the ab initio approach
in the framework of the Tolpygo model, which explicitly includes the deformation of electron shells. The energy of zero-point
vibrations, mean-square displacements, and specific heat capacities of compressed neon and argon face-centered cubic crystals
have been calculated in the harmonic approximation using the dynamic matrix constructed with the ab initio short-range repulsive
potential and integration over the mean-value points in the Brillouin zone. The calculated temperature dependences of the
specific heat capacity and the Debye temperature are in good agreement with the data available in the literature on the experiment
at zero pressure. The role of zero-point vibrations in the thermodynamics of the entire series of rare-gas crystals and, in
particular, in the validity of the Lindemann melting criterion has been analyzed. |
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Keywords: | |
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