Abstract
First-principles calculations of the crystal structures of rhenium diboride (ReB 2) have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained with the first-principles calculations, is applied to the study of the thermal and vibrational effects. The structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 70 GPa and temperature range from 0 to 2000 K as well as compared with available data.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
