Abstract
The equations of state (EOS) of solid LiH in the B1 (NaCl-type) and B2 (CsCl-type) structures have been calculated within the local-density approximation (LDA), using the augmented-plane-wave method with Ceperley-Alder's form for the exchange-correlation energy. Using the EOS obtained by the LDA, the volume dependencies of the Debye temperatures for both phases have been determined. The calculated Debye temperatures in the B1 phase at zero pressure and zero temperature are 1246 K for $^{7}\mathrm{LiH}$ and 972 K for $^{7}\mathrm{LiD}$ in agreement with the experimental values in the T=0 K limit at normal pressure which are 1190\ifmmode\pm\else\textpm\fi{}80 K for $^{7}\mathrm{LiH}$ and 1030\ifmmode\pm\else\textpm\fi{}50 K for $^{7}\mathrm{LiD}$, respectively. The calculated lattice constants for isotopic LiH at zero pressure are in agreement with the experimental values at T=83 K by 1.9%. With these results the shock-wave equations of state (the Hugoniot) for both phases have been calculated. The Hugoniots for the B1 phase are in agreement with the experiment by Marsh.
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.
