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High-pressure high-temperature equation of state of KCl and KBr
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
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2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 21, 214105- p.Article in journal (Refereed) Published
Abstract [en]

The equation of state of KCl and KBr, compressed in a helium pressure medium in a diamond-anvil cell, has been measured by x-ray diffraction in the B1 and B2 phases up to 165 GPa at 298 K. The P-V-T of B2 KCl and B2 KBr has been calculated by ab initio molecular dynamics in a wide compression range and up to 7000 K. The thermal pressure exhibits a linear behavior with temperature and remains low under high compression. The experimental P-V points and the thermal pressure calculated by molecular dynamics have been used to set up a high-pressure high-temperature equation of state of B2 KCl and B2 KBr. With these equations of state, B2 KCl and B2 KBr can be used as pressure markers in laser-heated diamond-anvil-cell experiments.

Place, publisher, year, edition, pages
2012. Vol. 85, no 21, 214105- p.
Keyword [en]
TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ELECTRON-GAS, BASIS-SET, X-RAY, COMPRESSION, SOLIDS, HALIDES, ARGON, GPA
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-98719DOI: 10.1103/PhysRevB.85.214105ISI: 000304856500001Scopus ID: 2-s2.0-84862174255OAI: oai:DiVA.org:kth-98719DiVA: diva2:539193
Note
QC 20120703Available from: 2012-07-03 Created: 2012-07-02 Last updated: 2017-12-07Bibliographically approved

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Belonoshko, Anatoly B.

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