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A. TATAR1,* , S. AYDIN1
First-principles calculations of the crystal structure of the uranium hexaboride (UB6) have been carried out the plane-wave pseudopotential density functional theory method. The quasi-harmonic Debye model is applied to the study of the thermal and vibrational effects. The structural parameters, heat capacities, thermal expansions, Grüneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 45 GPa and temperature range from 0 to 1000 K..
First-principles, Hexaboride, Bulk modulus, Heat capacity, Gibbs free energy.
A. TATAR, S. AYDIN, Thermodynamic properties of UB6 under high temperature and pressure, Optoelectronics and Advanced Materials - Rapid Communications, 4, 9, September 2010, pp.1342-1345 (2010).
Submitted at: Aug. 3, 2010
Accepted at: Sept. 15, 2010
Optoelectronics and Advanced Materials - Rapid Communications
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
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