Ab initio calculations of the phase diagrams of tin and lead under pressures up to a few TPa

The paper studies relative structural stability for various crystal phases of tin and lead from first principles with the full-potential all-electron full-potential all-electron linear muffin-tin orbital method to pressures of a few TPa both at zero temperature and at T > 0. Using data from our c...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2020-10, Vol.33 (3), p.35402
Main Author: Smirnov, N A
Format: Article
Language:English
Subjects:
calculations
high pressure
phase diagrams
phase transitions
phonon spectrum
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Summary:The paper studies relative structural stability for various crystal phases of tin and lead from first principles with the full-potential all-electron full-potential all-electron linear muffin-tin orbital method to pressures of a few TPa both at zero temperature and at T > 0. Using data from our calculations we construct phase diagrams for the two metals in the region of very high compressions and obtain their melting curves. For tin at pressures 1.5 kK there must exist the more energetically preferable bcc → fcc transition.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/abbbc5