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Applied Physics and Mathematics

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COMPUTER DESIGN OF THE HIGH PRESSURE PHASES OF THE CU-SE SYSTEM
N.N. BIKKULOVA, A.R. KURBANGULOV, R.A. YAKSHIBAEV, G.R. AKMANOVA, D.I. SAFARGALIEV

The paper considers the phase diagram of the Cu-Se system, carried out model computer calculations using the USPEX program, and refined the structures of copper selenides of stoichiometric and non-stoichiometric compositions at various pressures. It is shown that, at absolute zero temperature and a pressure of 0.1 GPa, the compositions Cu6Se6 and Cu6Se4, which have a trigonal structure, are stable.
Keywords: modeling, copper selenides, superionic conductors, phase diagram, cell parameters.


DOI: 10.25791/pfim.06.2021.1213

Pp. 17-20.

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